(E)-3-[3-[2-(4-methylphenyl)acetyl]phenyl]prop-2-enoic acid

C18H16O3 — CID 59268407

IUPAC(E)-3-[3-[2-(4-methylphenyl)acetyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(CC(=O)c2cccc(/C=C/C(=O)O)c2)cc1
InChIInChI=1S/C18H16O3/c1-13-5-7-15(8-6-13)12-17(19)16-4-2-3-14(11-16)9-10-18(20)21/h2-11H,12H2,1H3,(H,20,21)/b10-9+
InChIKeyKJVOHFAKBVVEJJ-MDZDMXLPSA-N
MW280.32 g/mol
LogP3.52
Rot. Bonds5

About (E)-3-[3-[2-(4-methylphenyl)acetyl]phenyl]prop-2-enoic acid

(E)-3-[3-[2-(4-methylphenyl)acetyl]phenyl]prop-2-enoic acid (PubChem CID 59268407) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is (E)-3-[3-[2-(4-methylphenyl)acetyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(4-methylphenyl)acetyl]phenyl]prop-2-enoic acid
PubChem CID59268407
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name(E)-3-[3-[2-(4-methylphenyl)acetyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(CC(=O)c2cccc(/C=C/C(=O)O)c2)cc1
InChIInChI=1S/C18H16O3/c1-13-5-7-15(8-6-13)12-17(19)16-4-2-3-14(11-16)9-10-18(20)21/h2-11H,12H2,1H3,(H,20,21)/b10-9+
InChIKeyKJVOHFAKBVVEJJ-MDZDMXLPSA-N
XLogP3.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[2-(4-methylphenyl)acetyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-[2-(3-tert-butylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid
CID 155329348
3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid
CID 173389351
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
2-(4-methylphenyl)-1-(3-propylphenyl)ethanone
CID 116543168
(E)-3-[3-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]prop-2-enoic acid
CID 13191782
(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid
CID 87253241
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
2-(4-methylphenyl)-1-(3-phenylmethoxyphenyl)ethanone
CID 10543442
3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971727
3-[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76906670
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
(E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid
CID 83970249

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(4-methylphenyl)acetyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(4-methylphenyl)acetyl]phenyl]prop-2-enoic acid (CID 59268407) is (E)-3-[3-[2-(4-methylphenyl)acetyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(4-methylphenyl)acetyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(4-methylphenyl)acetyl]phenyl]prop-2-enoic acid is Cc1ccc(CC(=O)c2cccc(/C=C/C(=O)O)c2)cc1.
What is the InChIKey of (E)-3-[3-[2-(4-methylphenyl)acetyl]phenyl]prop-2-enoic acid?
The InChIKey is KJVOHFAKBVVEJJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16O3/c1-13-5-7-15(8-6-13)12-17(19)16-4-2-3-14(11-16)9-10-18(20)21/h2-11H,12H2,1H3,(H,20,21)/b10-9+.
What are the key properties of (E)-3-[3-[2-(4-methylphenyl)acetyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(4-methylphenyl)acetyl]phenyl]prop-2-enoic acid has a molecular weight of 280.32 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(4-methylphenyl)acetyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59268407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).