(E)-3-[2-(4-methoxycarbonylphenyl)phenyl]-2-methylprop-2-enoic acid

C18H16O4 — CID 170873514

IUPAC(E)-3-[2-(4-methoxycarbonylphenyl)phenyl]-2-methylprop-2-enoic acid
SMILESCOC(=O)c1ccc(-c2ccccc2/C=C(\C)C(=O)O)cc1
InChIInChI=1S/C18H16O4/c1-12(17(19)20)11-15-5-3-4-6-16(15)13-7-9-14(10-8-13)18(21)22-2/h3-11H,1-2H3,(H,19,20)/b12-11+
InChIKeyDQXOXXBYHJDLPO-VAWYXSNFSA-N
MW296.32 g/mol
LogP3.63
Rot. Bonds4

About (E)-3-[2-(4-methoxycarbonylphenyl)phenyl]-2-methylprop-2-enoic acid

(E)-3-[2-(4-methoxycarbonylphenyl)phenyl]-2-methylprop-2-enoic acid (PubChem CID 170873514) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is (E)-3-[2-(4-methoxycarbonylphenyl)phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(4-methoxycarbonylphenyl)phenyl]-2-methylprop-2-enoic acid
PubChem CID170873514
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name(E)-3-[2-(4-methoxycarbonylphenyl)phenyl]-2-methylprop-2-enoic acid
SMILESCOC(=O)c1ccc(-c2ccccc2/C=C(\C)C(=O)O)cc1
InChIInChI=1S/C18H16O4/c1-12(17(19)20)11-15-5-3-4-6-16(15)13-7-9-14(10-8-13)18(21)22-2/h3-11H,1-2H3,(H,19,20)/b12-11+
InChIKeyDQXOXXBYHJDLPO-VAWYXSNFSA-N
XLogP3.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[2-(4-methoxycarbonylphenyl)phenyl]-2-methylprop-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-[2-(4-methoxycarbonylphenyl)phenyl]prop-2-enoic acid
CID 170872378
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
methyl benzoate;hydrate
CID 141218240
CID 157228504
CID 157228504
methyl 3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]phenyl]benzoate
CID 58214874
ethane;methoxymethane;methyl benzoate
CID 90999424
(E)-3-[2-(4-acetylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 51347696
bromobenzene;methyl benzoate
CID 175243928
(E)-2-methyl-3-[2-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 170873485
methyl 2-phenylazulene-6-carboxylate
CID 23257786
methyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate
CID 102180491
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-methoxycarbonylphenyl)phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[2-(4-methoxycarbonylphenyl)phenyl]-2-methylprop-2-enoic acid (CID 170873514) is (E)-3-[2-(4-methoxycarbonylphenyl)phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(4-methoxycarbonylphenyl)phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(4-methoxycarbonylphenyl)phenyl]-2-methylprop-2-enoic acid is COC(=O)c1ccc(-c2ccccc2/C=C(\C)C(=O)O)cc1.
What is the InChIKey of (E)-3-[2-(4-methoxycarbonylphenyl)phenyl]-2-methylprop-2-enoic acid?
The InChIKey is DQXOXXBYHJDLPO-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H16O4/c1-12(17(19)20)11-15-5-3-4-6-16(15)13-7-9-14(10-8-13)18(21)22-2/h3-11H,1-2H3,(H,19,20)/b12-11+.
What are the key properties of (E)-3-[2-(4-methoxycarbonylphenyl)phenyl]-2-methylprop-2-enoic acid?
(E)-3-[2-(4-methoxycarbonylphenyl)phenyl]-2-methylprop-2-enoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-methoxycarbonylphenyl)phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).