2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]benzoyl chloride

C17H13ClO2 — CID 154379955

IUPAC2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]benzoyl chloride
SMILESCc1ccc(C(=O)C=Cc2ccccc2C(=O)Cl)cc1
InChIInChI=1S/C17H13ClO2/c1-12-6-8-14(9-7-12)16(19)11-10-13-4-2-3-5-15(13)17(18)20/h2-11H,1H3
InChIKeyUUXATJBVOKOTSH-UHFFFAOYSA-N
MW284.74 g/mol
LogP4.27
Rot. Bonds4

About 2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]benzoyl chloride

2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]benzoyl chloride (PubChem CID 154379955) has the molecular formula C17H13ClO2 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]benzoyl chloride.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]benzoyl chloride
PubChem CID154379955
Molecular FormulaC17H13ClO2
Molecular Weight284.74 g/mol
Exact Mass284.06
IUPAC Name2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]benzoyl chloride
SMILESCc1ccc(C(=O)C=Cc2ccccc2C(=O)Cl)cc1
InChIInChI=1S/C17H13ClO2/c1-12-6-8-14(9-7-12)16(19)11-10-13-4-2-3-5-15(13)17(18)20/h2-11H,1H3
InChIKeyUUXATJBVOKOTSH-UHFFFAOYSA-N
XLogP4.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
(E)-3-(2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564972
2-[(E)-3-chloro-3-oxoprop-1-enyl]benzoyl chloride
CID 131850144
1-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 5240637
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
(E)-3-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 44791583
(E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 6244990
3-(2-chlorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 5175101
1-(4-aminophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 53405740
3-(2-hydroxy-4-methylphenyl)-1-phenylprop-2-en-1-one
CID 67082787
3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one
CID 71366312
1-(4-methylphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one
CID 91586373

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]benzoyl chloride?
The IUPAC name of 2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]benzoyl chloride (CID 154379955) is 2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]benzoyl chloride.
What is the SMILES notation for 2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]benzoyl chloride?
The canonical SMILES for 2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]benzoyl chloride is Cc1ccc(C(=O)C=Cc2ccccc2C(=O)Cl)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]benzoyl chloride?
The InChIKey is UUXATJBVOKOTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO2/c1-12-6-8-14(9-7-12)16(19)11-10-13-4-2-3-5-15(13)17(18)20/h2-11H,1H3.
What are the key properties of 2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]benzoyl chloride?
2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]benzoyl chloride has a molecular weight of 284.74 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]benzoyl chloride is sourced from PubChem (CID 154379955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).