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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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).