2-(3-methylbenzoyl)-3-phenylprop-2-enoic acid

C17H14O3 — CID 143123720

IUPAC2-(3-methylbenzoyl)-3-phenylprop-2-enoic acid
SMILESCc1cccc(C(=O)C(=Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C17H14O3/c1-12-6-5-9-14(10-12)16(18)15(17(19)20)11-13-7-3-2-4-8-13/h2-11H,1H3,(H,19,20)
InChIKeyVBPMDGGSUXXTAK-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.35
Rot. Bonds4

About 2-(3-methylbenzoyl)-3-phenylprop-2-enoic acid

2-(3-methylbenzoyl)-3-phenylprop-2-enoic acid (PubChem CID 143123720) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(3-methylbenzoyl)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name2-(3-methylbenzoyl)-3-phenylprop-2-enoic acid
PubChem CID143123720
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name2-(3-methylbenzoyl)-3-phenylprop-2-enoic acid
SMILESCc1cccc(C(=O)C(=Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C17H14O3/c1-12-6-5-9-14(10-12)16(18)15(17(19)20)11-13-7-3-2-4-8-13/h2-11H,1H3,(H,19,20)
InChIKeyVBPMDGGSUXXTAK-UHFFFAOYSA-N
XLogP3.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid
CID 9467692
2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione
CID 23267679
(E,4Z)-4-benzylidene-1-(3-methylphenyl)non-2-en-1-one
CID 19571079
3-methylbenzoic acid
CID 7418
3-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]benzamide
CID 4175979
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl 2-(3-methylbenzoyl)-3-phenylprop-2-enoate;ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate
CID 69119436
2-benzylidene-N-(3-methylphenyl)-3-oxobutanamide
CID 78119677
(2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione
CID 70818111
bis(3-methylphenyl)methanone
CID 17848
2-methylidene-1-(3-methylphenyl)but-3-en-1-one
CID 123630656
(2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 5388570

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbenzoyl)-3-phenylprop-2-enoic acid?
The IUPAC name of 2-(3-methylbenzoyl)-3-phenylprop-2-enoic acid (CID 143123720) is 2-(3-methylbenzoyl)-3-phenylprop-2-enoic acid.
What is the SMILES notation for 2-(3-methylbenzoyl)-3-phenylprop-2-enoic acid?
The canonical SMILES for 2-(3-methylbenzoyl)-3-phenylprop-2-enoic acid is Cc1cccc(C(=O)C(=Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-(3-methylbenzoyl)-3-phenylprop-2-enoic acid?
The InChIKey is VBPMDGGSUXXTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3/c1-12-6-5-9-14(10-12)16(18)15(17(19)20)11-13-7-3-2-4-8-13/h2-11H,1H3,(H,19,20).
What are the key properties of 2-(3-methylbenzoyl)-3-phenylprop-2-enoic acid?
2-(3-methylbenzoyl)-3-phenylprop-2-enoic acid has a molecular weight of 266.30 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbenzoyl)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 143123720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).