2-[1-(4-chlorophenyl)-7-(3-hydroxy-3-phenylbut-1-ynyl)-3-methylnaphthalen-2-yl]acetic acid

C29H23ClO3 — CID 152648391

IUPAC2-[1-(4-chlorophenyl)-7-(3-hydroxy-3-phenylbut-1-ynyl)-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1cc2ccc(C#CC(C)(O)c3ccccc3)cc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C29H23ClO3/c1-19-16-22-9-8-20(14-15-29(2,33)23-6-4-3-5-7-23)17-26(22)28(25(19)18-27(31)32)21-10-12-24(30)13-11-21/h3-13,16-17,33H,18H2,1-2H3,(H,31,32)
InChIKeyZHAOCECLBNNOMB-UHFFFAOYSA-N
MW454.95 g/mol
LogP6.35
Rot. Bonds4

About 2-[1-(4-chlorophenyl)-7-(3-hydroxy-3-phenylbut-1-ynyl)-3-methylnaphthalen-2-yl]acetic acid

2-[1-(4-chlorophenyl)-7-(3-hydroxy-3-phenylbut-1-ynyl)-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 152648391) has the molecular formula C29H23ClO3 and a molecular weight of 454.95 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-7-(3-hydroxy-3-phenylbut-1-ynyl)-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-7-(3-hydroxy-3-phenylbut-1-ynyl)-3-methylnaphthalen-2-yl]acetic acid
PubChem CID152648391
Molecular FormulaC29H23ClO3
Molecular Weight454.95 g/mol
Exact Mass454.13
IUPAC Name2-[1-(4-chlorophenyl)-7-(3-hydroxy-3-phenylbut-1-ynyl)-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1cc2ccc(C#CC(C)(O)c3ccccc3)cc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C29H23ClO3/c1-19-16-22-9-8-20(14-15-29(2,33)23-6-4-3-5-7-23)17-26(22)28(25(19)18-27(31)32)21-10-12-24(30)13-11-21/h3-13,16-17,33H,18H2,1-2H3,(H,31,32)
InChIKeyZHAOCECLBNNOMB-UHFFFAOYSA-N
XLogP6.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.95
LogP ≤ 56.35
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

4-[8-(4-chlorophenyl)-6-methylnaphthalen-2-yl]-2-phenylbut-3-yn-2-ol
CID 141324529
2-[1-(4-chlorophenyl)-7-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylnaphthalen-2-yl]acetic acid
CID 67126190
(1S)-1-[1-(4-chlorophenyl)-3-methyl-7-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 118027109
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
2-[1-(4-chlorophenyl)-7-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-hydroxybut-1-ynyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 78137406
4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol
CID 146002834
2-[2,5-bis(4-chlorophenyl)-7-methylquinolin-6-yl]acetic acid
CID 68588391
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-[8-(4-chlorophenyl)-7-ethyl-6-methylnaphthalen-2-yl]ethynyl]cyclohexan-1-amine
CID 129163477
2-[1-(4-chlorophenyl)-3-(methoxymethyl)naphthalen-2-yl]acetic acid
CID 129163524
4-(6-methoxynaphthalen-2-yl)-2-phenylbut-3-yn-2-ol
CID 146003588
1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone
CID 11184641

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-7-(3-hydroxy-3-phenylbut-1-ynyl)-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)-7-(3-hydroxy-3-phenylbut-1-ynyl)-3-methylnaphthalen-2-yl]acetic acid (CID 152648391) is 2-[1-(4-chlorophenyl)-7-(3-hydroxy-3-phenylbut-1-ynyl)-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-7-(3-hydroxy-3-phenylbut-1-ynyl)-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)-7-(3-hydroxy-3-phenylbut-1-ynyl)-3-methylnaphthalen-2-yl]acetic acid is Cc1cc2ccc(C#CC(C)(O)c3ccccc3)cc2c(-c2ccc(Cl)cc2)c1CC(=O)O.
What is the InChIKey of 2-[1-(4-chlorophenyl)-7-(3-hydroxy-3-phenylbut-1-ynyl)-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is ZHAOCECLBNNOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClO3/c1-19-16-22-9-8-20(14-15-29(2,33)23-6-4-3-5-7-23)17-26(22)28(25(19)18-27(31)32)21-10-12-24(30)13-11-21/h3-13,16-17,33H,18H2,1-2H3,(H,31,32).
What are the key properties of 2-[1-(4-chlorophenyl)-7-(3-hydroxy-3-phenylbut-1-ynyl)-3-methylnaphthalen-2-yl]acetic acid?
2-[1-(4-chlorophenyl)-7-(3-hydroxy-3-phenylbut-1-ynyl)-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 454.95 g/mol, XLogP of 6.35, 4 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-(3-hydroxy-3-phenylbut-1-ynyl)-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 152648391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).