4-[2-(4-hexoxyphenyl)-4-(2-methylbutyl)phenyl]benzoic acid

C30H36O3 — CID 70366354

IUPAC4-[2-(4-hexoxyphenyl)-4-(2-methylbutyl)phenyl]benzoic acid
SMILESCCCCCCOc1ccc(-c2cc(CC(C)CC)ccc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C30H36O3/c1-4-6-7-8-19-33-27-16-14-25(15-17-27)29-21-23(20-22(3)5-2)9-18-28(29)24-10-12-26(13-11-24)30(31)32/h9-18,21-22H,4-8,19-20H2,1-3H3,(H,31,32)
InChIKeyLKCUWQWACHWHFG-UHFFFAOYSA-N
MW444.62 g/mol
LogP8.27
Rot. Bonds12

About 4-[2-(4-hexoxyphenyl)-4-(2-methylbutyl)phenyl]benzoic acid

4-[2-(4-hexoxyphenyl)-4-(2-methylbutyl)phenyl]benzoic acid (PubChem CID 70366354) has the molecular formula C30H36O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is 4-[2-(4-hexoxyphenyl)-4-(2-methylbutyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-hexoxyphenyl)-4-(2-methylbutyl)phenyl]benzoic acid
PubChem CID70366354
Molecular FormulaC30H36O3
Molecular Weight444.62 g/mol
Exact Mass444.27
IUPAC Name4-[2-(4-hexoxyphenyl)-4-(2-methylbutyl)phenyl]benzoic acid
SMILESCCCCCCOc1ccc(-c2cc(CC(C)CC)ccc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C30H36O3/c1-4-6-7-8-19-33-27-16-14-25(15-17-27)29-21-23(20-22(3)5-2)9-18-28(29)24-10-12-26(13-11-24)30(31)32/h9-18,21-22H,4-8,19-20H2,1-3H3,(H,31,32)
InChIKeyLKCUWQWACHWHFG-UHFFFAOYSA-N
XLogP8.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 58.27
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-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
(4-decoxybenzoyl) 3-(2-methylbutyl)-4-phenylbenzenecarboperoxoate
CID 54275481
3-[4-[(2S)-2-heptanoyloxypropoxy]phenyl]-4-(4-octoxyphenyl)benzoic acid
CID 18646103
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
ethane;4-octoxybenzoic acid
CID 144740890
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
[4-(4-heptoxyphenyl)phenyl] 3-chloro-4-(4-heptylphenyl)benzoate
CID 19847100
pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate
CID 54473439
4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid
CID 137367489

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hexoxyphenyl)-4-(2-methylbutyl)phenyl]benzoic acid?
The IUPAC name of 4-[2-(4-hexoxyphenyl)-4-(2-methylbutyl)phenyl]benzoic acid (CID 70366354) is 4-[2-(4-hexoxyphenyl)-4-(2-methylbutyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-hexoxyphenyl)-4-(2-methylbutyl)phenyl]benzoic acid?
The canonical SMILES for 4-[2-(4-hexoxyphenyl)-4-(2-methylbutyl)phenyl]benzoic acid is CCCCCCOc1ccc(-c2cc(CC(C)CC)ccc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-(4-hexoxyphenyl)-4-(2-methylbutyl)phenyl]benzoic acid?
The InChIKey is LKCUWQWACHWHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O3/c1-4-6-7-8-19-33-27-16-14-25(15-17-27)29-21-23(20-22(3)5-2)9-18-28(29)24-10-12-26(13-11-24)30(31)32/h9-18,21-22H,4-8,19-20H2,1-3H3,(H,31,32).
What are the key properties of 4-[2-(4-hexoxyphenyl)-4-(2-methylbutyl)phenyl]benzoic acid?
4-[2-(4-hexoxyphenyl)-4-(2-methylbutyl)phenyl]benzoic acid has a molecular weight of 444.62 g/mol, XLogP of 8.27, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hexoxyphenyl)-4-(2-methylbutyl)phenyl]benzoic acid is sourced from PubChem (CID 70366354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).