1-[3-(5-chloro-2-methylphenyl)phenyl]but-3-en-2-one

C17H15ClO — CID 153192328

IUPAC1-[3-(5-chloro-2-methylphenyl)phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2cc(Cl)ccc2C)c1
InChIInChI=1S/C17H15ClO/c1-3-16(19)10-13-5-4-6-14(9-13)17-11-15(18)8-7-12(17)2/h3-9,11H,1,10H2,2H3
InChIKeyWIHCLFHYLIJUND-UHFFFAOYSA-N
MW270.76 g/mol
LogP4.61
Rot. Bonds4

About 1-[3-(5-chloro-2-methylphenyl)phenyl]but-3-en-2-one

1-[3-(5-chloro-2-methylphenyl)phenyl]but-3-en-2-one (PubChem CID 153192328) has the molecular formula C17H15ClO and a molecular weight of 270.76 g/mol. Its IUPAC name is 1-[3-(5-chloro-2-methylphenyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-(5-chloro-2-methylphenyl)phenyl]but-3-en-2-one
PubChem CID153192328
Molecular FormulaC17H15ClO
Molecular Weight270.76 g/mol
Exact Mass270.08
IUPAC Name1-[3-(5-chloro-2-methylphenyl)phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2cc(Cl)ccc2C)c1
InChIInChI=1S/C17H15ClO/c1-3-16(19)10-13-5-4-6-14(9-13)17-11-15(18)8-7-12(17)2/h3-9,11H,1,10H2,2H3
InChIKeyWIHCLFHYLIJUND-UHFFFAOYSA-N
XLogP4.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-2-methylphenyl)phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-(5-chloro-2-methylphenyl)phenyl]but-3-en-2-one (CID 153192328) is 1-[3-(5-chloro-2-methylphenyl)phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-(5-chloro-2-methylphenyl)phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-(5-chloro-2-methylphenyl)phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(-c2cc(Cl)ccc2C)c1.
What is the InChIKey of 1-[3-(5-chloro-2-methylphenyl)phenyl]but-3-en-2-one?
The InChIKey is WIHCLFHYLIJUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO/c1-3-16(19)10-13-5-4-6-14(9-13)17-11-15(18)8-7-12(17)2/h3-9,11H,1,10H2,2H3.
What are the key properties of 1-[3-(5-chloro-2-methylphenyl)phenyl]but-3-en-2-one?
1-[3-(5-chloro-2-methylphenyl)phenyl]but-3-en-2-one has a molecular weight of 270.76 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chloro-2-methylphenyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 153192328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).