Basic information
- Standard SMILES
CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1- InChIKey
UCHDWCPVSPXUMX-UHFFFAOYSA-N- Molecular formula
- C35H36ClNO3S
- Average molar mass
- 586.2 g/mol
- Monoisotopic mass
- 585.2104429
Names & identifiers
- Preferred name
- (1-(((1-(3-(2-(7-Chloroquinolin-2-yl)ethenyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)sulfanyl)methyl)cyclopropyl)acetic acid
- IUPAC
- 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
Names & synonyms
DTXSID50861406(1-{[(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid(1-(((1-(3-(2-(7-Chloroquinolin-2-yl)ethenyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)sulfanyl)methyl)cyclopropyl)acetic acidRefChem:1049227DTXCID50810454cis-Montelukast2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acidrac-Montelukast acidMK0476 (free acid)Montelukast EP impurity GC35H36ClNO3SSCHEMBL130083
Show more names
SCHEMBL29674830TTB74629VIA92727SB19081DB-064253S5783Q27166194(1-{[(1-{3-[2-(7-Chloroquinolin-2-yl)ethen-1-yl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid
Database identifiers
- PubChem CID
- 4248
Properties
Computed structural properties
- XLogP
- 7.7
- Topological polar surface area
- 95.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 12
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 891
Related reactions
2 records
Compound notes
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