2-[3-butyl-2-(2-carboxyphenyl)-4,6-dipropylphenyl]benzoic acid

C30H34O4 — CID 152612531

IUPAC2-[3-butyl-2-(2-carboxyphenyl)-4,6-dipropylphenyl]benzoic acid
SMILESCCCCc1c(CCC)cc(CCC)c(-c2ccccc2C(=O)O)c1-c1ccccc1C(=O)O
InChIInChI=1S/C30H34O4/c1-4-7-14-22-20(12-5-2)19-21(13-6-3)27(23-15-8-10-17-25(23)29(31)32)28(22)24-16-9-11-18-26(24)30(33)34/h8-11,15-19H,4-7,12-14H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyYZVDKQUTZIVGMH-UHFFFAOYSA-N
MW458.60 g/mol
LogP7.66
Rot. Bonds11

About 2-[3-butyl-2-(2-carboxyphenyl)-4,6-dipropylphenyl]benzoic acid

2-[3-butyl-2-(2-carboxyphenyl)-4,6-dipropylphenyl]benzoic acid (PubChem CID 152612531) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[3-butyl-2-(2-carboxyphenyl)-4,6-dipropylphenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-butyl-2-(2-carboxyphenyl)-4,6-dipropylphenyl]benzoic acid
PubChem CID152612531
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Name2-[3-butyl-2-(2-carboxyphenyl)-4,6-dipropylphenyl]benzoic acid
SMILESCCCCc1c(CCC)cc(CCC)c(-c2ccccc2C(=O)O)c1-c1ccccc1C(=O)O
InChIInChI=1S/C30H34O4/c1-4-7-14-22-20(12-5-2)19-21(13-6-3)27(23-15-8-10-17-25(23)29(31)32)28(22)24-16-9-11-18-26(24)30(33)34/h8-11,15-19H,4-7,12-14H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyYZVDKQUTZIVGMH-UHFFFAOYSA-N
XLogP7.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[3-butyl-2-(2-carboxyphenyl)-4,6-dipropylphenyl]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

2-[5-butyl-2-(2-carboxyphenyl)-3-ethylphenyl]benzoic acid
CID 151639157
2-[2-(2-carboxyphenyl)-3-cyclopentyl-4,6-dipropylphenyl]benzoic acid
CID 151307138
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
azane;2-butylbenzoic acid
CID 174819524
2-[2-(2-carboxyphenyl)-3-cyclopentyl-6-methyl-4-propylphenyl]benzoic acid
CID 151165106
4,5-dibenzyl-3-butylnaphthalene-2-carboxylic acid
CID 141413364
decane;phthalic acid
CID 158763790
3-butyl-6-ethyl-4-propylbenzene-1,2-diol
CID 87876350
2-[2-(hydroxymethyl)-3-methylphenyl]benzoic acid
CID 66966199
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
2-butyl-3-methyl-4-phenylbenzoic acid
CID 175125661
2-[4-(carboxymethyl)-2-hexylphenyl]benzoic acid
CID 67939867

Frequently Asked Questions

What is the IUPAC name of 2-[3-butyl-2-(2-carboxyphenyl)-4,6-dipropylphenyl]benzoic acid?
The IUPAC name of 2-[3-butyl-2-(2-carboxyphenyl)-4,6-dipropylphenyl]benzoic acid (CID 152612531) is 2-[3-butyl-2-(2-carboxyphenyl)-4,6-dipropylphenyl]benzoic acid.
What is the SMILES notation for 2-[3-butyl-2-(2-carboxyphenyl)-4,6-dipropylphenyl]benzoic acid?
The canonical SMILES for 2-[3-butyl-2-(2-carboxyphenyl)-4,6-dipropylphenyl]benzoic acid is CCCCc1c(CCC)cc(CCC)c(-c2ccccc2C(=O)O)c1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[3-butyl-2-(2-carboxyphenyl)-4,6-dipropylphenyl]benzoic acid?
The InChIKey is YZVDKQUTZIVGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O4/c1-4-7-14-22-20(12-5-2)19-21(13-6-3)27(23-15-8-10-17-25(23)29(31)32)28(22)24-16-9-11-18-26(24)30(33)34/h8-11,15-19H,4-7,12-14H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 2-[3-butyl-2-(2-carboxyphenyl)-4,6-dipropylphenyl]benzoic acid?
2-[3-butyl-2-(2-carboxyphenyl)-4,6-dipropylphenyl]benzoic acid has a molecular weight of 458.60 g/mol, XLogP of 7.66, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butyl-2-(2-carboxyphenyl)-4,6-dipropylphenyl]benzoic acid is sourced from PubChem (CID 152612531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).