(Z)-3-(3-bromo-4-propoxyphenyl)-2-phenylprop-2-enoic acid

C18H17BrO3 — CID 20988508

IUPAC(Z)-3-(3-bromo-4-propoxyphenyl)-2-phenylprop-2-enoic acid
SMILESCCCOc1ccc(/C=C(\C(=O)O)c2ccccc2)cc1Br
InChIInChI=1S/C18H17BrO3/c1-2-10-22-17-9-8-13(12-16(17)19)11-15(18(20)21)14-6-4-3-5-7-14/h3-9,11-12H,2,10H2,1H3,(H,20,21)/b15-11-
InChIKeyZVPMEQMWZVIJMM-PTNGSMBKSA-N
MW361.24 g/mol
LogP4.86
Rot. Bonds6

About (Z)-3-(3-bromo-4-propoxyphenyl)-2-phenylprop-2-enoic acid

(Z)-3-(3-bromo-4-propoxyphenyl)-2-phenylprop-2-enoic acid (PubChem CID 20988508) has the molecular formula C18H17BrO3 and a molecular weight of 361.24 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4-propoxyphenyl)-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-bromo-4-propoxyphenyl)-2-phenylprop-2-enoic acid
PubChem CID20988508
Molecular FormulaC18H17BrO3
Molecular Weight361.24 g/mol
Exact Mass360.04
IUPAC Name(Z)-3-(3-bromo-4-propoxyphenyl)-2-phenylprop-2-enoic acid
SMILESCCCOc1ccc(/C=C(\C(=O)O)c2ccccc2)cc1Br
InChIInChI=1S/C18H17BrO3/c1-2-10-22-17-9-8-13(12-16(17)19)11-15(18(20)21)14-6-4-3-5-7-14/h3-9,11-12H,2,10H2,1H3,(H,20,21)/b15-11-
InChIKeyZVPMEQMWZVIJMM-PTNGSMBKSA-N
XLogP4.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(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
(E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enoic acid
CID 22680499
(E)-3-(3-ethoxy-4-propoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 20987581
(Z)-3-(3-bromo-5-chloro-2-propoxyphenyl)-2-phenylprop-2-enoic acid
CID 22687633
(Z)-3-(3-chloro-4-propoxyphenyl)-2-(2-methoxyphenyl)prop-2-enoic acid
CID 112720535
(Z)-3-(3-butoxyphenyl)-2-phenylprop-2-enoic acid
CID 22682893
(Z)-3-(3-butoxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83951529
(E)-2-(4-methoxyphenyl)-3-(3-propoxyphenyl)prop-2-enoic acid
CID 22685167
2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 126055874
(4-benzoylphenyl) 3-bromo-4-propoxybenzoate
CID 43910954
3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid
CID 79726677

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-4-propoxyphenyl)-2-phenylprop-2-enoic acid?
The IUPAC name of (Z)-3-(3-bromo-4-propoxyphenyl)-2-phenylprop-2-enoic acid (CID 20988508) is (Z)-3-(3-bromo-4-propoxyphenyl)-2-phenylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-bromo-4-propoxyphenyl)-2-phenylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-bromo-4-propoxyphenyl)-2-phenylprop-2-enoic acid is CCCOc1ccc(/C=C(\C(=O)O)c2ccccc2)cc1Br.
What is the InChIKey of (Z)-3-(3-bromo-4-propoxyphenyl)-2-phenylprop-2-enoic acid?
The InChIKey is ZVPMEQMWZVIJMM-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H17BrO3/c1-2-10-22-17-9-8-13(12-16(17)19)11-15(18(20)21)14-6-4-3-5-7-14/h3-9,11-12H,2,10H2,1H3,(H,20,21)/b15-11-.
What are the key properties of (Z)-3-(3-bromo-4-propoxyphenyl)-2-phenylprop-2-enoic acid?
(Z)-3-(3-bromo-4-propoxyphenyl)-2-phenylprop-2-enoic acid has a molecular weight of 361.24 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-4-propoxyphenyl)-2-phenylprop-2-enoic acid is sourced from PubChem (CID 20988508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).