CAS 170355-78-9 CD 2665 (HCID 216241)

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Basic information

CAS: 170355-78-9
Standard SMILES: COCCOCOc1cc2ccc(-c3ccc(C(=O)O)cc3)cc2cc1C12CC3CC(CC(C3)C1)C2
InChIKey: JBALRFFXKQPVLT-UHFFFAOYSA-N
Molecular formula: C31H34O5
Average molar mass: 486.6 g/mol
Monoisotopic mass: 486.24062419

Overview

an antiviral that inhibits retinoic acid receptor-mediated transcription

Names & identifiers

Preferred name: CD 2665
IUPAC: 4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoic acid
English name: 4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoic a cid
Molecular formula: C31H34O5
Molecular weight: 486.6

Names & synonyms

170355-78-9CD2665CD 26654-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoic acidDTXSID501688464-(7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl)benzoic acidRefChem:124110DTXCID70913374-(6-(Adamantan-1-yl)-7-((2-methoxyethoxy)methoxy)naphthalen-2-yl)benzoic acidCD-2665JBALRFFXKQPVLT-UHFFFAOYSA-NGTPL2654

Show more names

CD2665,CD-2665CD2665, 10 mM in DMSO4-[7-(1-ADAMANTYL)-6-(2-METHOXYETHOXYMETHOXY)NAPHTHALEN-3-YL]BENZOIC ACID4-[6-[(2-Methoxyethoxy)methoxy]-7-tricyclo[3.3.1.13,7]dec-1-yl-2-naphthalenyl)benzoicacid4-(7-((3r,5r,7r)-adamantan-1-yl)-6-((2-methoxyethoxy)methoxy)naphthalen-2-yl)benzoic acidBenzoic acid, 4-[6-[(2-methoxyethoxy)methoxy]-7-tricyclo[3.3.1.13,7]dec-1-yl-2-naphthalenyl]-

orb1707480SCHEMBL1361023GLXC-03093EX-A14436MFCD131767194-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoic a cidAKOS0244578074-[6-[(2-Methoxyethoxy)methoxy]-7-tricyclo[3.3.1.13,7]dec-1-yl-2-naphthalenyl)benzoic acid

Properties

Computed structural properties

XLogP: 7.5
Topological polar surface area: 65 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 9
Heavy atoms: 36
Formal charge: 0
Complexity: 717

Physicochemical properties

Boiling point: 668.6 · 668.6±55.0 °C(Predicted)
Density: 1.227 · 1.227±0.06 g/cm3(Predicted)
storage temp.: 4 °C · Store at +4°C
solubility: 30 mg/ml; · DMF: 30 mg/ml; DMF:PBS (pH 7.2) (1:1): 0.5 mg/ml; DMSO: 25 mg/ml
form: A crystalline solid
pka: 4.13 · 4.13±0.10(Predicted)
color: White to off-white