(Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid

C17H15BrO4 — CID 1265001

IUPAC(Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C/c2ccc(Br)cc2)C(=O)O)cc1OC
InChIInChI=1S/C17H15BrO4/c1-21-15-8-5-12(10-16(15)22-2)14(17(19)20)9-11-3-6-13(18)7-4-11/h3-10H,1-2H3,(H,19,20)/b14-9-
InChIKeyJXWLFHCYMPUNFL-ZROIWOOFSA-N
MW363.21 g/mol
LogP4.09
Rot. Bonds5

About (Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid

(Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 1265001) has the molecular formula C17H15BrO4 and a molecular weight of 363.21 g/mol. Its IUPAC name is (Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
PubChem CID1265001
Molecular FormulaC17H15BrO4
Molecular Weight363.21 g/mol
Exact Mass362.02
IUPAC Name(Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C/c2ccc(Br)cc2)C(=O)O)cc1OC
InChIInChI=1S/C17H15BrO4/c1-21-15-8-5-12(10-16(15)22-2)14(17(19)20)9-11-3-6-13(18)7-4-11/h3-10H,1-2H3,(H,19,20)/b14-9-
InChIKeyJXWLFHCYMPUNFL-ZROIWOOFSA-N
XLogP4.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-(5-bromo-2-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 20989568
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 83955527
(2E)-2-(3,4-dimethoxyphenyl)penta-2,4-dienoic acid
CID 88648997
(E)-3-(4-bromophenyl)-2-(4-iodophenyl)prop-2-enoic acid
CID 6387537
3-(4-bromophenyl)-2-(4-iodophenyl)prop-2-enoic acid
CID 4711770
(Z)-2-(4-methoxy-3-methylphenyl)-3-pyridin-4-ylprop-2-enoic acid
CID 83956035
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid
CID 83953226
N-(4-bromophenyl)-3,4-dimethoxybenzamide
CID 855033
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83951988
(Z)-2-(4-hydroxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoic acid
CID 83952138
(Z)-2-(4-hydroxyphenyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 83953947
(Z)-3-(3,4-dichlorophenyl)-2-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 83955379

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid (CID 1265001) is (Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid is COc1ccc(/C(=C/c2ccc(Br)cc2)C(=O)O)cc1OC.
What is the InChIKey of (Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is JXWLFHCYMPUNFL-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H15BrO4/c1-21-15-8-5-12(10-16(15)22-2)14(17(19)20)9-11-3-6-13(18)7-4-11/h3-10H,1-2H3,(H,19,20)/b14-9-.
What are the key properties of (Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid?
(Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 363.21 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 1265001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).