(E)-3-(3-bromo-4-methoxyphenyl)-3-cyclopropylprop-2-enoic acid

C13H13BrO3 — CID 82050072

IUPAC(E)-3-(3-bromo-4-methoxyphenyl)-3-cyclopropylprop-2-enoic acid
SMILESCOc1ccc(/C(=C/C(=O)O)C2CC2)cc1Br
InChIInChI=1S/C13H13BrO3/c1-17-12-5-4-9(6-11(12)14)10(7-13(15)16)8-2-3-8/h4-8H,2-3H2,1H3,(H,15,16)/b10-7+
InChIKeyJBTWDOYYNALXNW-JXMROGBWSA-N
MW297.15 g/mol
LogP3.34
Rot. Bonds4

About (E)-3-(3-bromo-4-methoxyphenyl)-3-cyclopropylprop-2-enoic acid

(E)-3-(3-bromo-4-methoxyphenyl)-3-cyclopropylprop-2-enoic acid (PubChem CID 82050072) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-methoxyphenyl)-3-cyclopropylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-methoxyphenyl)-3-cyclopropylprop-2-enoic acid
PubChem CID82050072
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Name(E)-3-(3-bromo-4-methoxyphenyl)-3-cyclopropylprop-2-enoic acid
SMILESCOc1ccc(/C(=C/C(=O)O)C2CC2)cc1Br
InChIInChI=1S/C13H13BrO3/c1-17-12-5-4-9(6-11(12)14)10(7-13(15)16)8-2-3-8/h4-8H,2-3H2,1H3,(H,15,16)/b10-7+
InChIKeyJBTWDOYYNALXNW-JXMROGBWSA-N
XLogP3.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid
CID 171148042
(E)-3-(5-bromo-2-methoxyphenyl)-3-cyclobutylprop-2-enoic acid
CID 82308883
(E)-3-cyclohexyl-3-(3-methoxyphenyl)prop-2-enoic acid
CID 82090151
(E)-3-cyclopropyl-3-(2-methoxy-5-propan-2-ylphenyl)prop-2-enoic acid
CID 82049690
2-(3-bromo-4-methoxyphenyl)-2-oxoacetamide
CID 116924423
(E)-3-(3,4-dimethylphenyl)-3-piperidin-4-ylprop-2-enoic acid
CID 82484136
3-[(3-bromo-4-methoxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63044376
1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43241951
(3-bromo-4-methoxyphenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 93460391
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
4-(3-bromo-4-methoxybenzoyl)thiomorpholine-3-carboxylic acid
CID 78980259
3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid
CID 54854455

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-methoxyphenyl)-3-cyclopropylprop-2-enoic acid?
The IUPAC name of (E)-3-(3-bromo-4-methoxyphenyl)-3-cyclopropylprop-2-enoic acid (CID 82050072) is (E)-3-(3-bromo-4-methoxyphenyl)-3-cyclopropylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-bromo-4-methoxyphenyl)-3-cyclopropylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3-bromo-4-methoxyphenyl)-3-cyclopropylprop-2-enoic acid is COc1ccc(/C(=C/C(=O)O)C2CC2)cc1Br.
What is the InChIKey of (E)-3-(3-bromo-4-methoxyphenyl)-3-cyclopropylprop-2-enoic acid?
The InChIKey is JBTWDOYYNALXNW-JXMROGBWSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-17-12-5-4-9(6-11(12)14)10(7-13(15)16)8-2-3-8/h4-8H,2-3H2,1H3,(H,15,16)/b10-7+.
What are the key properties of (E)-3-(3-bromo-4-methoxyphenyl)-3-cyclopropylprop-2-enoic acid?
(E)-3-(3-bromo-4-methoxyphenyl)-3-cyclopropylprop-2-enoic acid has a molecular weight of 297.15 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-methoxyphenyl)-3-cyclopropylprop-2-enoic acid is sourced from PubChem (CID 82050072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).