4-[2-[4-(bromomethyl)-3-methylphenyl]ethynyl]benzoic acid

C17H13BrO2 — CID 91120035

IUPAC4-[2-[4-(bromomethyl)-3-methylphenyl]ethynyl]benzoic acid
SMILESCc1cc(C#Cc2ccc(C(=O)O)cc2)ccc1CBr
InChIInChI=1S/C17H13BrO2/c1-12-10-14(6-9-16(12)11-18)3-2-13-4-7-15(8-5-13)17(19)20/h4-10H,11H2,1H3,(H,19,20)
InChIKeyJLMLXPAENLVGCO-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.99
Rot. Bonds2

About 4-[2-[4-(bromomethyl)-3-methylphenyl]ethynyl]benzoic acid

4-[2-[4-(bromomethyl)-3-methylphenyl]ethynyl]benzoic acid (PubChem CID 91120035) has the molecular formula C17H13BrO2 and a molecular weight of 329.19 g/mol. Its IUPAC name is 4-[2-[4-(bromomethyl)-3-methylphenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-(bromomethyl)-3-methylphenyl]ethynyl]benzoic acid
PubChem CID91120035
Molecular FormulaC17H13BrO2
Molecular Weight329.19 g/mol
Exact Mass328.01
IUPAC Name4-[2-[4-(bromomethyl)-3-methylphenyl]ethynyl]benzoic acid
SMILESCc1cc(C#Cc2ccc(C(=O)O)cc2)ccc1CBr
InChIInChI=1S/C17H13BrO2/c1-12-10-14(6-9-16(12)11-18)3-2-13-4-7-15(8-5-13)17(19)20/h4-10H,11H2,1H3,(H,19,20)
InChIKeyJLMLXPAENLVGCO-UHFFFAOYSA-N
XLogP3.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoic acid
CID 10267830
2-[4-[2-(4-ethyl-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid
CID 20695561
4-(bromomethyl)-2,5-dimethylbenzoic acid
CID 165441298
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
4-[2-(2-methyl-4-pyridinyl)ethynyl]benzoic acid
CID 162688796
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510
2-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid
CID 18710220
4-(bromomethyl)-3-(carboxymethyl)benzoic acid
CID 91883839
4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid
CID 19870017
4-[2-(4-ethylnaphthalen-1-yl)ethynyl]benzoic acid
CID 129287794
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(bromomethyl)-3-methylphenyl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[4-(bromomethyl)-3-methylphenyl]ethynyl]benzoic acid (CID 91120035) is 4-[2-[4-(bromomethyl)-3-methylphenyl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-(bromomethyl)-3-methylphenyl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[4-(bromomethyl)-3-methylphenyl]ethynyl]benzoic acid is Cc1cc(C#Cc2ccc(C(=O)O)cc2)ccc1CBr.
What is the InChIKey of 4-[2-[4-(bromomethyl)-3-methylphenyl]ethynyl]benzoic acid?
The InChIKey is JLMLXPAENLVGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO2/c1-12-10-14(6-9-16(12)11-18)3-2-13-4-7-15(8-5-13)17(19)20/h4-10H,11H2,1H3,(H,19,20).
What are the key properties of 4-[2-[4-(bromomethyl)-3-methylphenyl]ethynyl]benzoic acid?
4-[2-[4-(bromomethyl)-3-methylphenyl]ethynyl]benzoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(bromomethyl)-3-methylphenyl]ethynyl]benzoic acid is sourced from PubChem (CID 91120035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).