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

C17H14O4 — CID 170872378

IUPAC(E)-3-[2-(4-methoxycarbonylphenyl)phenyl]prop-2-enoic acid
SMILESCOC(=O)c1ccc(-c2ccccc2/C=C/C(=O)O)cc1
InChIInChI=1S/C17H14O4/c1-21-17(20)14-8-6-13(7-9-14)15-5-3-2-4-12(15)10-11-16(18)19/h2-11H,1H3,(H,18,19)/b11-10+
InChIKeyQJNJYDBPAAXICG-ZHACJKMWSA-N
MW282.30 g/mol
LogP3.24
Rot. Bonds4

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

(E)-3-[2-(4-methoxycarbonylphenyl)phenyl]prop-2-enoic acid (PubChem CID 170872378) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (E)-3-[2-(4-methoxycarbonylphenyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(4-methoxycarbonylphenyl)phenyl]prop-2-enoic acid
PubChem CID170872378
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name(E)-3-[2-(4-methoxycarbonylphenyl)phenyl]prop-2-enoic acid
SMILESCOC(=O)c1ccc(-c2ccccc2/C=C/C(=O)O)cc1
InChIInChI=1S/C17H14O4/c1-21-17(20)14-8-6-13(7-9-14)15-5-3-2-4-12(15)10-11-16(18)19/h2-11H,1H3,(H,18,19)/b11-10+
InChIKeyQJNJYDBPAAXICG-ZHACJKMWSA-N
XLogP3.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(3-methoxycarbonylphenyl)phenyl]prop-2-enoic acid
CID 170872377
(Z)-3-(2-phenylphenyl)prop-2-enoic acid
CID 19261531
(E)-3-[2-(4-methoxycarbonylphenyl)phenyl]-2-methylprop-2-enoic acid
CID 170873514
(Z)-3-[2-(4-acetamidophenyl)phenyl]prop-2-enoic acid
CID 175439123
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
3-(2-pyridin-4-ylphenyl)prop-2-enoic acid
CID 175341488
(E)-3-(2-methoxy-3-phenylphenyl)prop-2-enoic acid
CID 170872372
methyl benzoate;hydrate
CID 141218240
CID 157228504
CID 157228504
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
(E)-3-(2-methyl-3-phenylphenyl)prop-2-enoic acid
CID 135366690
(E)-1-(3,4-dimethoxyphenyl)-3-(2-phenylphenyl)prop-2-en-1-one
CID 175745581

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-methoxycarbonylphenyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(4-methoxycarbonylphenyl)phenyl]prop-2-enoic acid (CID 170872378) is (E)-3-[2-(4-methoxycarbonylphenyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(4-methoxycarbonylphenyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(4-methoxycarbonylphenyl)phenyl]prop-2-enoic acid is COC(=O)c1ccc(-c2ccccc2/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[2-(4-methoxycarbonylphenyl)phenyl]prop-2-enoic acid?
The InChIKey is QJNJYDBPAAXICG-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H14O4/c1-21-17(20)14-8-6-13(7-9-14)15-5-3-2-4-12(15)10-11-16(18)19/h2-11H,1H3,(H,18,19)/b11-10+.
What are the key properties of (E)-3-[2-(4-methoxycarbonylphenyl)phenyl]prop-2-enoic acid?
(E)-3-[2-(4-methoxycarbonylphenyl)phenyl]prop-2-enoic acid has a molecular weight of 282.30 g/mol, XLogP of 3.24, 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]prop-2-enoic acid is sourced from PubChem (CID 170872378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).