(Z)-3-(3-acetyloxyphenyl)-2-phenylprop-2-enoic acid

C17H14O4 — CID 102239542

IUPAC(Z)-3-(3-acetyloxyphenyl)-2-phenylprop-2-enoic acid
SMILESCC(=O)Oc1cccc(/C=C(\C(=O)O)c2ccccc2)c1
InChIInChI=1S/C17H14O4/c1-12(18)21-15-9-5-6-13(10-15)11-16(17(19)20)14-7-3-2-4-8-14/h2-11H,1H3,(H,19,20)/b16-11-
InChIKeyYTJBOJNJMWPPAW-WJDWOHSUSA-N
MW282.30 g/mol
LogP3.24
Rot. Bonds4

About (Z)-3-(3-acetyloxyphenyl)-2-phenylprop-2-enoic acid

(Z)-3-(3-acetyloxyphenyl)-2-phenylprop-2-enoic acid (PubChem CID 102239542) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (Z)-3-(3-acetyloxyphenyl)-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-acetyloxyphenyl)-2-phenylprop-2-enoic acid
PubChem CID102239542
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name(Z)-3-(3-acetyloxyphenyl)-2-phenylprop-2-enoic acid
SMILESCC(=O)Oc1cccc(/C=C(\C(=O)O)c2ccccc2)c1
InChIInChI=1S/C17H14O4/c1-12(18)21-15-9-5-6-13(10-15)11-16(17(19)20)14-7-3-2-4-8-14/h2-11H,1H3,(H,19,20)/b16-11-
InChIKeyYTJBOJNJMWPPAW-WJDWOHSUSA-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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-acetyloxyphenyl)-2-phenylprop-2-enoic acid
CID 102239549
(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
CID 13378251
[3-[(E)-1-phenylprop-1-en-2-yl]phenyl] acetate
CID 132605863
(Z)-3-(3-butoxyphenyl)-2-phenylprop-2-enoic acid
CID 22682893
(Z)-2-(4-methylphenyl)-3-(3-propan-2-yloxyphenyl)prop-2-enoic acid
CID 83952197
(Z)-2,3-bis(3-ethoxyphenyl)prop-2-enoic acid
CID 83954828
(Z)-2-(3-hydroxyphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid
CID 83951696
(E)-3-(3-aminophenyl)-2-phenylprop-2-enoic acid
CID 102461525
(Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid
CID 70571003
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356080
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356079
[3-[(1Z,4Z)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 92532658

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-acetyloxyphenyl)-2-phenylprop-2-enoic acid?
The IUPAC name of (Z)-3-(3-acetyloxyphenyl)-2-phenylprop-2-enoic acid (CID 102239542) is (Z)-3-(3-acetyloxyphenyl)-2-phenylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-acetyloxyphenyl)-2-phenylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-acetyloxyphenyl)-2-phenylprop-2-enoic acid is CC(=O)Oc1cccc(/C=C(\C(=O)O)c2ccccc2)c1.
What is the InChIKey of (Z)-3-(3-acetyloxyphenyl)-2-phenylprop-2-enoic acid?
The InChIKey is YTJBOJNJMWPPAW-WJDWOHSUSA-N. The full InChI is InChI=1S/C17H14O4/c1-12(18)21-15-9-5-6-13(10-15)11-16(17(19)20)14-7-3-2-4-8-14/h2-11H,1H3,(H,19,20)/b16-11-.
What are the key properties of (Z)-3-(3-acetyloxyphenyl)-2-phenylprop-2-enoic acid?
(Z)-3-(3-acetyloxyphenyl)-2-phenylprop-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 (Z)-3-(3-acetyloxyphenyl)-2-phenylprop-2-enoic acid is sourced from PubChem (CID 102239542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).