3-bromo-2-[4-[4-(2-methylbutoxy)phenyl]phenyl]-4-octylbenzoic acid

C32H39BrO3 — CID 70347655

IUPAC3-bromo-2-[4-[4-(2-methylbutoxy)phenyl]phenyl]-4-octylbenzoic acid
SMILESCCCCCCCCc1ccc(C(=O)O)c(-c2ccc(-c3ccc(OCC(C)CC)cc3)cc2)c1Br
InChIInChI=1S/C32H39BrO3/c1-4-6-7-8-9-10-11-27-18-21-29(32(34)35)30(31(27)33)26-14-12-24(13-15-26)25-16-19-28(20-17-25)36-22-23(3)5-2/h12-21,23H,4-11,22H2,1-3H3,(H,34,35)
InChIKeyJIBYQCJHQFQCGD-UHFFFAOYSA-N
MW551.57 g/mol
LogP9.81
Rot. Bonds14

About 3-bromo-2-[4-[4-(2-methylbutoxy)phenyl]phenyl]-4-octylbenzoic acid

3-bromo-2-[4-[4-(2-methylbutoxy)phenyl]phenyl]-4-octylbenzoic acid (PubChem CID 70347655) has the molecular formula C32H39BrO3 and a molecular weight of 551.57 g/mol. Its IUPAC name is 3-bromo-2-[4-[4-(2-methylbutoxy)phenyl]phenyl]-4-octylbenzoic acid.

Molecular Properties

Compound Name3-bromo-2-[4-[4-(2-methylbutoxy)phenyl]phenyl]-4-octylbenzoic acid
PubChem CID70347655
Molecular FormulaC32H39BrO3
Molecular Weight551.57 g/mol
Exact Mass550.21
IUPAC Name3-bromo-2-[4-[4-(2-methylbutoxy)phenyl]phenyl]-4-octylbenzoic acid
SMILESCCCCCCCCc1ccc(C(=O)O)c(-c2ccc(-c3ccc(OCC(C)CC)cc3)cc2)c1Br
InChIInChI=1S/C32H39BrO3/c1-4-6-7-8-9-10-11-27-18-21-29(32(34)35)30(31(27)33)26-14-12-24(13-15-26)25-16-19-28(20-17-25)36-22-23(3)5-2/h12-21,23H,4-11,22H2,1-3H3,(H,34,35)
InChIKeyJIBYQCJHQFQCGD-UHFFFAOYSA-N
XLogP9.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-decoxy-3-fluoro-2-[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl]benzoic acid
CID 70433276
2-decyl-5-[4-(2-methylbutoxy)phenyl]pyridine
CID 19867178
3-fluoro-2-[4-(2-methylbutoxycarbonyl)phenyl]-4-octoxybenzoic acid
CID 70358701
2-(4-decoxyphenyl)-3-fluoro-4-hydroxybenzoic acid
CID 19933694
5-heptyl-2-[4-(2-methylbutoxy)phenyl]pyridine
CID 67813109
[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
1-[4-(4-pentylphenyl)phenoxy]propan-2-yl 3-methylpentanoate
CID 19823075
4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid
CID 67822210
(2R)-2-methyl-3-[4-(4-octoxyphenyl)phenoxy]propan-1-ol
CID 54305802
3-butan-2-yl-4-nonylphthalic acid
CID 69471256
[4-[(2S)-2-methylbutoxy]phenyl]-(4-nonylphenyl)diazene
CID 88604896

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[4-[4-(2-methylbutoxy)phenyl]phenyl]-4-octylbenzoic acid?
The IUPAC name of 3-bromo-2-[4-[4-(2-methylbutoxy)phenyl]phenyl]-4-octylbenzoic acid (CID 70347655) is 3-bromo-2-[4-[4-(2-methylbutoxy)phenyl]phenyl]-4-octylbenzoic acid.
What is the SMILES notation for 3-bromo-2-[4-[4-(2-methylbutoxy)phenyl]phenyl]-4-octylbenzoic acid?
The canonical SMILES for 3-bromo-2-[4-[4-(2-methylbutoxy)phenyl]phenyl]-4-octylbenzoic acid is CCCCCCCCc1ccc(C(=O)O)c(-c2ccc(-c3ccc(OCC(C)CC)cc3)cc2)c1Br.
What is the InChIKey of 3-bromo-2-[4-[4-(2-methylbutoxy)phenyl]phenyl]-4-octylbenzoic acid?
The InChIKey is JIBYQCJHQFQCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39BrO3/c1-4-6-7-8-9-10-11-27-18-21-29(32(34)35)30(31(27)33)26-14-12-24(13-15-26)25-16-19-28(20-17-25)36-22-23(3)5-2/h12-21,23H,4-11,22H2,1-3H3,(H,34,35).
What are the key properties of 3-bromo-2-[4-[4-(2-methylbutoxy)phenyl]phenyl]-4-octylbenzoic acid?
3-bromo-2-[4-[4-(2-methylbutoxy)phenyl]phenyl]-4-octylbenzoic acid has a molecular weight of 551.57 g/mol, XLogP of 9.81, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[4-[4-(2-methylbutoxy)phenyl]phenyl]-4-octylbenzoic acid is sourced from PubChem (CID 70347655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).