4-[8-(4-chlorophenyl)-6-methylnaphthalen-2-yl]-2-phenylbut-3-yn-2-ol

C27H21ClO — CID 141324529

IUPAC4-[8-(4-chlorophenyl)-6-methylnaphthalen-2-yl]-2-phenylbut-3-yn-2-ol
SMILESCc1cc(-c2ccc(Cl)cc2)c2cc(C#CC(C)(O)c3ccccc3)ccc2c1
InChIInChI=1S/C27H21ClO/c1-19-16-22-9-8-20(14-15-27(2,29)23-6-4-3-5-7-23)18-26(22)25(17-19)21-10-12-24(28)13-11-21/h3-13,16-18,29H,1-2H3
InChIKeyKMQSMVSQPVIMLZ-UHFFFAOYSA-N
MW396.92 g/mol
LogP6.73
Rot. Bonds2

About 4-[8-(4-chlorophenyl)-6-methylnaphthalen-2-yl]-2-phenylbut-3-yn-2-ol

4-[8-(4-chlorophenyl)-6-methylnaphthalen-2-yl]-2-phenylbut-3-yn-2-ol (PubChem CID 141324529) has the molecular formula C27H21ClO and a molecular weight of 396.92 g/mol. Its IUPAC name is 4-[8-(4-chlorophenyl)-6-methylnaphthalen-2-yl]-2-phenylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[8-(4-chlorophenyl)-6-methylnaphthalen-2-yl]-2-phenylbut-3-yn-2-ol
PubChem CID141324529
Molecular FormulaC27H21ClO
Molecular Weight396.92 g/mol
Exact Mass396.13
IUPAC Name4-[8-(4-chlorophenyl)-6-methylnaphthalen-2-yl]-2-phenylbut-3-yn-2-ol
SMILESCc1cc(-c2ccc(Cl)cc2)c2cc(C#CC(C)(O)c3ccccc3)ccc2c1
InChIInChI=1S/C27H21ClO/c1-19-16-22-9-8-20(14-15-27(2,29)23-6-4-3-5-7-23)18-26(22)25(17-19)21-10-12-24(28)13-11-21/h3-13,16-18,29H,1-2H3
InChIKeyKMQSMVSQPVIMLZ-UHFFFAOYSA-N
XLogP6.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.92
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-[8-(4-chlorophenyl)-6-methylnaphthalen-2-yl]-2-phenylbut-3-yn-2-ol?
The IUPAC name of 4-[8-(4-chlorophenyl)-6-methylnaphthalen-2-yl]-2-phenylbut-3-yn-2-ol (CID 141324529) is 4-[8-(4-chlorophenyl)-6-methylnaphthalen-2-yl]-2-phenylbut-3-yn-2-ol.
What is the SMILES notation for 4-[8-(4-chlorophenyl)-6-methylnaphthalen-2-yl]-2-phenylbut-3-yn-2-ol?
The canonical SMILES for 4-[8-(4-chlorophenyl)-6-methylnaphthalen-2-yl]-2-phenylbut-3-yn-2-ol is Cc1cc(-c2ccc(Cl)cc2)c2cc(C#CC(C)(O)c3ccccc3)ccc2c1.
What is the InChIKey of 4-[8-(4-chlorophenyl)-6-methylnaphthalen-2-yl]-2-phenylbut-3-yn-2-ol?
The InChIKey is KMQSMVSQPVIMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClO/c1-19-16-22-9-8-20(14-15-27(2,29)23-6-4-3-5-7-23)18-26(22)25(17-19)21-10-12-24(28)13-11-21/h3-13,16-18,29H,1-2H3.
What are the key properties of 4-[8-(4-chlorophenyl)-6-methylnaphthalen-2-yl]-2-phenylbut-3-yn-2-ol?
4-[8-(4-chlorophenyl)-6-methylnaphthalen-2-yl]-2-phenylbut-3-yn-2-ol has a molecular weight of 396.92 g/mol, XLogP of 6.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-chlorophenyl)-6-methylnaphthalen-2-yl]-2-phenylbut-3-yn-2-ol is sourced from PubChem (CID 141324529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).