4-[1-(4-bromo-2-methoxyphenyl)propan-2-yl]benzoic acid

C17H17BrO3 — CID 174551407

IUPAC4-[1-(4-bromo-2-methoxyphenyl)propan-2-yl]benzoic acid
SMILESCOc1cc(Br)ccc1CC(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H17BrO3/c1-11(12-3-5-13(6-4-12)17(19)20)9-14-7-8-15(18)10-16(14)21-2/h3-8,10-11H,9H2,1-2H3,(H,19,20)
InChIKeySSAXVRRSUOWSBI-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.50
Rot. Bonds5

About 4-[1-(4-bromo-2-methoxyphenyl)propan-2-yl]benzoic acid

4-[1-(4-bromo-2-methoxyphenyl)propan-2-yl]benzoic acid (PubChem CID 174551407) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 4-[1-(4-bromo-2-methoxyphenyl)propan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-bromo-2-methoxyphenyl)propan-2-yl]benzoic acid
PubChem CID174551407
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name4-[1-(4-bromo-2-methoxyphenyl)propan-2-yl]benzoic acid
SMILESCOc1cc(Br)ccc1CC(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H17BrO3/c1-11(12-3-5-13(6-4-12)17(19)20)9-14-7-8-15(18)10-16(14)21-2/h3-8,10-11H,9H2,1-2H3,(H,19,20)
InChIKeySSAXVRRSUOWSBI-UHFFFAOYSA-N
XLogP4.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[1-(4-bromo-2-methoxyphenyl)propan-2-yl]benzoic acid 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

3-(4-bromo-2-methoxyphenyl)-2-methylpropanal
CID 91884164
3-methoxy-4-(propan-2-yloxymethyl)benzoic acid
CID 117219897
4-[(4-bromo-2-fluorophenyl)methoxy]-3-methoxybenzoic acid
CID 11617344
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
4-[(E,2R)-5-methoxypent-4-en-2-yl]benzoic acid
CID 125468772
(4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol
CID 115369721
2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 155293571
1-(azetidin-1-yl)-2-(4-bromo-2-methoxyphenyl)ethanone
CID 155293575
(4-bromo-2-methoxyphenyl)-[4-(2-methylpropyl)phenyl]methanone
CID 115368731
2-(4-bromo-2-methoxyphenyl)ethanol
CID 66580015
[(1S)-2-(4-bromo-2-methoxyphenyl)-1-cyanoethyl] N-tert-butylcarbamate
CID 175406249
4-[1-(3-bromo-4-methoxyphenyl)ethylamino]benzoic acid
CID 43774326

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromo-2-methoxyphenyl)propan-2-yl]benzoic acid?
The IUPAC name of 4-[1-(4-bromo-2-methoxyphenyl)propan-2-yl]benzoic acid (CID 174551407) is 4-[1-(4-bromo-2-methoxyphenyl)propan-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-bromo-2-methoxyphenyl)propan-2-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-bromo-2-methoxyphenyl)propan-2-yl]benzoic acid is COc1cc(Br)ccc1CC(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-(4-bromo-2-methoxyphenyl)propan-2-yl]benzoic acid?
The InChIKey is SSAXVRRSUOWSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-11(12-3-5-13(6-4-12)17(19)20)9-14-7-8-15(18)10-16(14)21-2/h3-8,10-11H,9H2,1-2H3,(H,19,20).
What are the key properties of 4-[1-(4-bromo-2-methoxyphenyl)propan-2-yl]benzoic acid?
4-[1-(4-bromo-2-methoxyphenyl)propan-2-yl]benzoic acid has a molecular weight of 349.22 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromo-2-methoxyphenyl)propan-2-yl]benzoic acid is sourced from PubChem (CID 174551407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).