4-(3-bromo-4-methylphenyl)but-3-enoic acid

C11H11BrO2 — CID 170484571

IUPAC4-(3-bromo-4-methylphenyl)but-3-enoic acid
SMILESCc1ccc(C=CCC(=O)O)cc1Br
InChIInChI=1S/C11H11BrO2/c1-8-5-6-9(7-10(8)12)3-2-4-11(13)14/h2-3,5-7H,4H2,1H3,(H,13,14)
InChIKeyMQEJVKWQXBFFGB-UHFFFAOYSA-N
MW255.11 g/mol
LogP3.25
Rot. Bonds3

About 4-(3-bromo-4-methylphenyl)but-3-enoic acid

4-(3-bromo-4-methylphenyl)but-3-enoic acid (PubChem CID 170484571) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is 4-(3-bromo-4-methylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(3-bromo-4-methylphenyl)but-3-enoic acid
PubChem CID170484571
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Name4-(3-bromo-4-methylphenyl)but-3-enoic acid
SMILESCc1ccc(C=CCC(=O)O)cc1Br
InChIInChI=1S/C11H11BrO2/c1-8-5-6-9(7-10(8)12)3-2-4-11(13)14/h2-3,5-7H,4H2,1H3,(H,13,14)
InChIKeyMQEJVKWQXBFFGB-UHFFFAOYSA-N
XLogP3.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(3-amino-4-methylphenyl)but-3-enoic acid
CID 170483298
4-(4-acetyl-3-methylphenyl)but-3-enoic acid
CID 170483854
4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid
CID 170484083
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249
2-bromo-4-(3-chloroprop-1-enyl)-1-methylbenzene
CID 169478305
(E)-4-(3,4-diethoxyphenyl)but-3-enoic acid
CID 102534267
N-[3-(4-bromo-3-methylphenyl)prop-2-enyl]acetamide
CID 169466489
4-[4-(hydroxymethyl)phenyl]but-3-enoic acid
CID 170483181
(E)-5-(4-bromophenyl)pent-4-en-2-one
CID 131239748
4-(1,3-benzothiazol-5-yl)but-3-enoic acid
CID 170483700
4-(3-methylsulfanylphenyl)but-3-enoic acid
CID 170483116
4-[7-(1-hydroxyethyl)naphthalen-2-yl]but-3-enoic acid
CID 123163515

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methylphenyl)but-3-enoic acid?
The IUPAC name of 4-(3-bromo-4-methylphenyl)but-3-enoic acid (CID 170484571) is 4-(3-bromo-4-methylphenyl)but-3-enoic acid.
What is the SMILES notation for 4-(3-bromo-4-methylphenyl)but-3-enoic acid?
The canonical SMILES for 4-(3-bromo-4-methylphenyl)but-3-enoic acid is Cc1ccc(C=CCC(=O)O)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methylphenyl)but-3-enoic acid?
The InChIKey is MQEJVKWQXBFFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO2/c1-8-5-6-9(7-10(8)12)3-2-4-11(13)14/h2-3,5-7H,4H2,1H3,(H,13,14).
What are the key properties of 4-(3-bromo-4-methylphenyl)but-3-enoic acid?
4-(3-bromo-4-methylphenyl)but-3-enoic acid has a molecular weight of 255.11 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methylphenyl)but-3-enoic acid is sourced from PubChem (CID 170484571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).