methyl (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate

C12H13BrO3 — CID 131873738

IUPACmethyl (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate
SMILESCOC(=O)/C=C(\CBr)c1ccc(OC)cc1
InChIInChI=1S/C12H13BrO3/c1-15-11-5-3-9(4-6-11)10(8-13)7-12(14)16-2/h3-7H,8H2,1-2H3/b10-7+
InChIKeyAGBCTDBTZOLQBQ-JXMROGBWSA-N
MW285.14 g/mol
LogP2.65
Rot. Bonds4

About methyl (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate

methyl (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate (PubChem CID 131873738) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is methyl (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate
PubChem CID131873738
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Namemethyl (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate
SMILESCOC(=O)/C=C(\CBr)c1ccc(OC)cc1
InChIInChI=1S/C12H13BrO3/c1-15-11-5-3-9(4-6-11)10(8-13)7-12(14)16-2/h3-7H,8H2,1-2H3/b10-7+
InChIKeyAGBCTDBTZOLQBQ-JXMROGBWSA-N
XLogP2.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-[4-(4-methoxyphenyl)phenyl]pent-2-enoate
CID 82543564
methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539
methyl 4-bromo-3-(5-methoxy-1-benzofuran-2-yl)but-2-enoate
CID 131843760
(Z)-3-(4-methoxyphenyl)pent-2-enedioic acid
CID 70572343
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
methyl (Z)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)prop-2-enoate
CID 12660151
methyl (Z)-3-(4-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]prop-2-enoate
CID 51032017
(E)-3-(4-methoxyphenyl)-1-phenylpent-2-en-1-one
CID 135075979
anisole;methyl 4-methoxybenzoate
CID 158093995
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969
methyl 5-(4-methoxyphenyl)-5-phenylpenta-2,4-dienoate
CID 54355919
ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate?
The IUPAC name of methyl (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate (CID 131873738) is methyl (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate.
What is the SMILES notation for methyl (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate?
The canonical SMILES for methyl (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate is COC(=O)/C=C(\CBr)c1ccc(OC)cc1.
What is the InChIKey of methyl (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate?
The InChIKey is AGBCTDBTZOLQBQ-JXMROGBWSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-15-11-5-3-9(4-6-11)10(8-13)7-12(14)16-2/h3-7H,8H2,1-2H3/b10-7+.
What are the key properties of methyl (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate?
methyl (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate has a molecular weight of 285.14 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate is sourced from PubChem (CID 131873738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).