2-[1-(4-chlorophenyl)-7-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylnaphthalen-2-yl]acetic acid

C27H25ClO3 — CID 67126190

IUPAC2-[1-(4-chlorophenyl)-7-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1cc2ccc(C#CC3(O)CCCCC3)cc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C27H25ClO3/c1-18-15-21-6-5-19(11-14-27(31)12-3-2-4-13-27)16-24(21)26(23(18)17-25(29)30)20-7-9-22(28)10-8-20/h5-10,15-16,31H,2-4,12-13,17H2,1H3,(H,29,30)
InChIKeyBDAIFTPVVDDDMY-UHFFFAOYSA-N
MW432.95 g/mol
LogP6.14
Rot. Bonds3

About 2-[1-(4-chlorophenyl)-7-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylnaphthalen-2-yl]acetic acid

2-[1-(4-chlorophenyl)-7-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 67126190) has the molecular formula C27H25ClO3 and a molecular weight of 432.95 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-7-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-7-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylnaphthalen-2-yl]acetic acid
PubChem CID67126190
Molecular FormulaC27H25ClO3
Molecular Weight432.95 g/mol
Exact Mass432.15
IUPAC Name2-[1-(4-chlorophenyl)-7-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1cc2ccc(C#CC3(O)CCCCC3)cc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C27H25ClO3/c1-18-15-21-6-5-19(11-14-27(31)12-3-2-4-13-27)16-24(21)26(23(18)17-25(29)30)20-7-9-22(28)10-8-20/h5-10,15-16,31H,2-4,12-13,17H2,1H3,(H,29,30)
InChIKeyBDAIFTPVVDDDMY-UHFFFAOYSA-N
XLogP6.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.95
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[8-(4-chlorophenyl)-7-ethyl-6-methylnaphthalen-2-yl]ethynyl]cyclohexan-1-amine
CID 129163477
2-[1-(4-chlorophenyl)-7-(3-hydroxy-3-phenylbut-1-ynyl)-3-methylnaphthalen-2-yl]acetic acid
CID 152648391
2-[2,5-bis(4-chlorophenyl)-7-methylquinolin-6-yl]acetic acid
CID 68588391
1-[2-(3-chloro-4-methylphenyl)ethynyl]cyclopentan-1-ol
CID 146002942
1-[2-(4-chloro-2-methylphenyl)ethynyl]cyclohexan-1-ol
CID 146002952
2-[1-(4-chlorophenyl)-7-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126154
1-(2-naphthalen-2-ylethynyl)cyclohexan-1-ol
CID 24795543
2-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-6-yl]acetic acid
CID 134390966
2-[7-chloro-1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-oxoacetic acid
CID 141324517
2-[1-(4-chlorophenyl)-3-(methoxymethyl)naphthalen-2-yl]acetic acid
CID 129163524
2-[7-(3-acetamido-3-methylbut-1-ynyl)-1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126187
1-[2-(4-propan-2-ylphenyl)ethynyl]cyclohexan-1-ol
CID 45276566

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-7-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)-7-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylnaphthalen-2-yl]acetic acid (CID 67126190) is 2-[1-(4-chlorophenyl)-7-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-7-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)-7-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylnaphthalen-2-yl]acetic acid is Cc1cc2ccc(C#CC3(O)CCCCC3)cc2c(-c2ccc(Cl)cc2)c1CC(=O)O.
What is the InChIKey of 2-[1-(4-chlorophenyl)-7-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is BDAIFTPVVDDDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClO3/c1-18-15-21-6-5-19(11-14-27(31)12-3-2-4-13-27)16-24(21)26(23(18)17-25(29)30)20-7-9-22(28)10-8-20/h5-10,15-16,31H,2-4,12-13,17H2,1H3,(H,29,30).
What are the key properties of 2-[1-(4-chlorophenyl)-7-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylnaphthalen-2-yl]acetic acid?
2-[1-(4-chlorophenyl)-7-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 432.95 g/mol, XLogP of 6.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-7-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 67126190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).