4-[4-(4-bromooctoxy)phenyl]benzoic acid

C21H25BrO3 — CID 21182331

IUPAC4-[4-(4-bromooctoxy)phenyl]benzoic acid
SMILESCCCCC(Br)CCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H25BrO3/c1-2-3-5-19(22)6-4-15-25-20-13-11-17(12-14-20)16-7-9-18(10-8-16)21(23)24/h7-14,19H,2-6,15H2,1H3,(H,23,24)
InChIKeyJKMLTQCHBJAFIV-UHFFFAOYSA-N
MW405.33 g/mol
LogP6.16
Rot. Bonds10

About 4-[4-(4-bromooctoxy)phenyl]benzoic acid

4-[4-(4-bromooctoxy)phenyl]benzoic acid (PubChem CID 21182331) has the molecular formula C21H25BrO3 and a molecular weight of 405.33 g/mol. Its IUPAC name is 4-[4-(4-bromooctoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-bromooctoxy)phenyl]benzoic acid
PubChem CID21182331
Molecular FormulaC21H25BrO3
Molecular Weight405.33 g/mol
Exact Mass404.10
IUPAC Name4-[4-(4-bromooctoxy)phenyl]benzoic acid
SMILESCCCCC(Br)CCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H25BrO3/c1-2-3-5-19(22)6-4-15-25-20-13-11-17(12-14-20)16-7-9-18(10-8-16)21(23)24/h7-14,19H,2-6,15H2,1H3,(H,23,24)
InChIKeyJKMLTQCHBJAFIV-UHFFFAOYSA-N
XLogP6.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.33
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-(4-bromooctoxy)phenyl]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

ethane;4-octoxybenzoic acid
CID 144740890
4-(4-methylpentoxy)benzoic acid
CID 22645282
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
2-ethylhexanoic acid;4-nonoxybenzoic acid
CID 68744350
4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
CID 67933335
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
4-hexan-2-yloxybenzoic acid
CID 19593666
N'-(4-butoxybenzoyl)-4-phenylbenzohydrazide
CID 3096307
6-(4-pentoxyphenyl)pyridine-3-carboxylic acid
CID 12576503
4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid
CID 57212078
2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid
CID 14765882
4-[(6S)-6-methylnonoxy]benzoic acid
CID 18634887

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromooctoxy)phenyl]benzoic acid?
The IUPAC name of 4-[4-(4-bromooctoxy)phenyl]benzoic acid (CID 21182331) is 4-[4-(4-bromooctoxy)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(4-bromooctoxy)phenyl]benzoic acid?
The canonical SMILES for 4-[4-(4-bromooctoxy)phenyl]benzoic acid is CCCCC(Br)CCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(4-bromooctoxy)phenyl]benzoic acid?
The InChIKey is JKMLTQCHBJAFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrO3/c1-2-3-5-19(22)6-4-15-25-20-13-11-17(12-14-20)16-7-9-18(10-8-16)21(23)24/h7-14,19H,2-6,15H2,1H3,(H,23,24).
What are the key properties of 4-[4-(4-bromooctoxy)phenyl]benzoic acid?
4-[4-(4-bromooctoxy)phenyl]benzoic acid has a molecular weight of 405.33 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromooctoxy)phenyl]benzoic acid is sourced from PubChem (CID 21182331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).