(Z)-3-(5-bromo-2-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid

C18H17BrO5 — CID 20989568

IUPAC(Z)-3-(5-bromo-2-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(Br)cc1/C=C(\C(=O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H17BrO5/c1-22-15-7-5-13(19)8-12(15)9-14(18(20)21)11-4-6-16(23-2)17(10-11)24-3/h4-10H,1-3H3,(H,20,21)/b14-9-
InChIKeyGMHMNFFXJNODBQ-ZROIWOOFSA-N
MW393.23 g/mol
LogP4.10
Rot. Bonds6

About (Z)-3-(5-bromo-2-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid

(Z)-3-(5-bromo-2-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 20989568) has the molecular formula C18H17BrO5 and a molecular weight of 393.23 g/mol. Its IUPAC name is (Z)-3-(5-bromo-2-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(5-bromo-2-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
PubChem CID20989568
Molecular FormulaC18H17BrO5
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name(Z)-3-(5-bromo-2-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(Br)cc1/C=C(\C(=O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H17BrO5/c1-22-15-7-5-13(19)8-12(15)9-14(18(20)21)11-4-6-16(23-2)17(10-11)24-3/h4-10H,1-3H3,(H,20,21)/b14-9-
InChIKeyGMHMNFFXJNODBQ-ZROIWOOFSA-N
XLogP4.10
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 1265001
(Z)-2-(4-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 83953150
(Z)-3-(2,5-dimethoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83956182
(2E)-2-(3,4-dimethoxyphenyl)penta-2,4-dienoic acid
CID 88648997
(Z)-2-(3,4-dimethoxyphenyl)-3-(4-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 20984861
3,4-dimethoxybenzoic acid;methanol
CID 144580050
2-(3,4-dimethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69375111
(Z)-2-(4-ethoxy-3-methylphenyl)-3-(2-methoxyphenyl)prop-2-enoic acid
CID 83951220
(Z)-2-(3,4-dimethoxyphenyl)-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20990461
(E)-3-(2-amino-4-ethoxy-3-methoxyphenyl)-2-(3-ethoxy-4-methoxyphenyl)prop-2-enoic acid
CID 16637889
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(2-chlorophenyl)prop-2-enoic acid
CID 83954282
4-bromo-2-(3-bromo-2-methylprop-1-enyl)-1-methoxybenzene
CID 79323542

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromo-2-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(5-bromo-2-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid (CID 20989568) is (Z)-3-(5-bromo-2-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(5-bromo-2-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(5-bromo-2-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid is COc1ccc(Br)cc1/C=C(\C(=O)O)c1ccc(OC)c(OC)c1.
What is the InChIKey of (Z)-3-(5-bromo-2-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is GMHMNFFXJNODBQ-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H17BrO5/c1-22-15-7-5-13(19)8-12(15)9-14(18(20)21)11-4-6-16(23-2)17(10-11)24-3/h4-10H,1-3H3,(H,20,21)/b14-9-.
What are the key properties of (Z)-3-(5-bromo-2-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid?
(Z)-3-(5-bromo-2-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 393.23 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromo-2-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 20989568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).