(E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid

C17H16O2 — CID 125466600

IUPAC(E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid
SMILESCCc1ccc(/C(=C\c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H16O2/c1-2-13-8-10-15(11-9-13)16(17(18)19)12-14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H,18,19)/b16-12+
InChIKeyDQSDLOUZXJFCQQ-FOWTUZBSSA-N
MW252.31 g/mol
LogP3.87
Rot. Bonds4

About (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid

(E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid (PubChem CID 125466600) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid
PubChem CID125466600
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name(E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid
SMILESCCc1ccc(/C(=C\c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H16O2/c1-2-13-8-10-15(11-9-13)16(17(18)19)12-14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H,18,19)/b16-12+
InChIKeyDQSDLOUZXJFCQQ-FOWTUZBSSA-N
XLogP3.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2,3-bis(4-ethylphenyl)prop-2-enoic acid
CID 83953215
(Z)-2-(4-ethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952457
(E)-N-(4-ethylphenyl)-2,3-diphenylprop-2-enamide
CID 6534390
(Z)-2-(4-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 83953378
(Z)-3-(4-ethylphenyl)-2-naphthalen-1-ylprop-2-enoic acid
CID 83953224
3-(4-aminophenyl)-2-[4-[(4-ethylphenyl)methylideneamino]phenyl]prop-2-enoic acid
CID 56984592
(Z)-4-amino-2-(4-ethylphenyl)-4-oxobut-2-enoic acid
CID 19910832
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid
CID 83953226
(Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid
CID 70571003
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid
CID 112720011
(Z)-3-(2,3-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid
CID 83951414
2H-benzotriazole;2,3-diphenylprop-2-enoic acid
CID 174921098

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid?
The IUPAC name of (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid (CID 125466600) is (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid?
The canonical SMILES for (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid is CCc1ccc(/C(=C\c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid?
The InChIKey is DQSDLOUZXJFCQQ-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H16O2/c1-2-13-8-10-15(11-9-13)16(17(18)19)12-14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H,18,19)/b16-12+.
What are the key properties of (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid?
(E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid has a molecular weight of 252.31 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-ethylphenyl)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 125466600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).