2-[3-(S)-[3-(2-(7-Chloro-2-quinolinyl)(E/Z)ethenyl)phenyl]-3-hydroxypropyl]benzoic acid methyl ester

HCID 54006303

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 142569-69-5
표준 SMILES: COC(=O)c1ccccc1CC[C@H](O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
InChIKey: KPCSDMZEMDMWKQ-MHZLTWQESA-N
분자식: C28H24ClNO3
평균 분자량: 457.9 g/mol
단동위원소 질량: 457.14447131

이름 및 식별자

우선 이름: 2-[3-(S)-[3-(2-(7-Chloro-2-quinolinyl)(E/Z)ethenyl)phenyl]-3-hydroxypropyl]benzoic acid methyl ester
IUPAC: methyl 2-[(3S)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate
영어명: Methyl [E]-2-[3-(S)-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]benzoate
분자식: C28H24ClNO3
분자량: 457.95

이름 및 동의어

2-[3-(S)-[3-(2-(7-Chloro-2-quinolinyl)(E/Z)ethenyl)phenyl]-3-hydroxypropyl]benzoic acid methyl esterC28H24ClNO3Benzoic acid,2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]-, methylester, (S)-SCHEMBL202015KPCSDMZEMDMWKQ-MHZLTWQESA-NMethyl 2-[(3S)-3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]benzoateDTXSID401378864Methyl (S)2-(3-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-hydroxypropyl)benzoateMethyl 2-(3(S)-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-hydroxypropyl)benzoatemethyl 2-[3-(S)-[3-[2-(7-chloro-2-quinolinyl)-ethenyl]phenyl]-3-hydroxypropyl]benzoate(S)-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]benzoic Acid Methyl EsterMethyl (S)-2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-hydroxypropyl)benzoate

이름 더 보기

(S,E)-Methyl 2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-hydroxypropyl)benzoateMontelukast sodium INTMontelukast Impurity 36Montelukast Related Impurity 4Montelukast Sodium IntermediateMontelukast (3S)-Hydroxy BenzoateAcid Methyl Ester [R-(E)-2-[3-[3-[2-(7-Chloro-2)Methyl [E]-2-[3-(S)-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]BENZOIC ACID,2-[3-(S)-[3-(E)-[2-(7-CHLORO-2-QUINOLINYL)ETHENYL]PHENYL]-3-HYDROXY

데이터베이스 식별자

CAS: 142569-69-5
PubChem CID: 54006303
DTXSID: DTXSID401378864

물성

구조 계산 물성

XLogP: 6.4
극성 표면적: 59.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 8
무거운 원자 수: 33
형식 전하: 0
복잡도: 655

물리화학적 성질

녹는점: 88 · 88-90°C
끓는 점: 644 · 644.0±55.0 °C(Predicted)
밀도: 1.278 · 1.278±0.06 g/cm3(Predicted)
저장 조건: 2 · Sealed in dry,2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 14.11 · 14.11±0.20(Predicted)
색상: 연한 노란색에서 노란색까지
InChIKey: KPCSDMZEMDMWKQ-MHZLTWQESA-N
SMILES: C(OC)(=O)C1=CC=CC=C1CC[C@@H](C1=CC=CC(C=CC2C=CC3C(N=2)=CC(Cl)=CC=3)=C1)O