2-[5-butyl-2-(2-carboxyphenyl)-3-ethylphenyl]benzoic acid

C26H26O4 — CID 151639157

IUPAC2-[5-butyl-2-(2-carboxyphenyl)-3-ethylphenyl]benzoic acid
SMILESCCCCc1cc(CC)c(-c2ccccc2C(=O)O)c(-c2ccccc2C(=O)O)c1
InChIInChI=1S/C26H26O4/c1-3-5-10-17-15-18(4-2)24(20-12-7-9-14-22(20)26(29)30)23(16-17)19-11-6-8-13-21(19)25(27)28/h6-9,11-16H,3-5,10H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyQSDRRMRHZXEQEZ-UHFFFAOYSA-N
MW402.49 g/mol
LogP6.32
Rot. Bonds8

About 2-[5-butyl-2-(2-carboxyphenyl)-3-ethylphenyl]benzoic acid

2-[5-butyl-2-(2-carboxyphenyl)-3-ethylphenyl]benzoic acid (PubChem CID 151639157) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[5-butyl-2-(2-carboxyphenyl)-3-ethylphenyl]benzoic acid.

Molecular Properties

Compound Name2-[5-butyl-2-(2-carboxyphenyl)-3-ethylphenyl]benzoic acid
PubChem CID151639157
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name2-[5-butyl-2-(2-carboxyphenyl)-3-ethylphenyl]benzoic acid
SMILESCCCCc1cc(CC)c(-c2ccccc2C(=O)O)c(-c2ccccc2C(=O)O)c1
InChIInChI=1S/C26H26O4/c1-3-5-10-17-15-18(4-2)24(20-12-7-9-14-22(20)26(29)30)23(16-17)19-11-6-8-13-21(19)25(27)28/h6-9,11-16H,3-5,10H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyQSDRRMRHZXEQEZ-UHFFFAOYSA-N
XLogP6.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-butyl-2-(2-carboxyphenyl)-4,6-dipropylphenyl]benzoic acid
CID 152612531
2-[4-(carboxymethyl)-2-hexylphenyl]benzoic acid
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2-(4-octylphenyl)benzoic acid
CID 23035037
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
azane;2-butylbenzoic acid
CID 174819524
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
decane;phthalic acid
CID 158763790
butylbenzene;carbonic acid
CID 158278492
2-(3-bromo-5-butyl-1H-indol-2-yl)benzoic acid
CID 67941308
2-[2-(2,3-diethylbenzoyl)phenyl]benzoic acid
CID 175134431
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
2-(2-propanoylphenyl)benzoic acid
CID 15194783

Frequently Asked Questions

What is the IUPAC name of 2-[5-butyl-2-(2-carboxyphenyl)-3-ethylphenyl]benzoic acid?
The IUPAC name of 2-[5-butyl-2-(2-carboxyphenyl)-3-ethylphenyl]benzoic acid (CID 151639157) is 2-[5-butyl-2-(2-carboxyphenyl)-3-ethylphenyl]benzoic acid.
What is the SMILES notation for 2-[5-butyl-2-(2-carboxyphenyl)-3-ethylphenyl]benzoic acid?
The canonical SMILES for 2-[5-butyl-2-(2-carboxyphenyl)-3-ethylphenyl]benzoic acid is CCCCc1cc(CC)c(-c2ccccc2C(=O)O)c(-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-butyl-2-(2-carboxyphenyl)-3-ethylphenyl]benzoic acid?
The InChIKey is QSDRRMRHZXEQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-3-5-10-17-15-18(4-2)24(20-12-7-9-14-22(20)26(29)30)23(16-17)19-11-6-8-13-21(19)25(27)28/h6-9,11-16H,3-5,10H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[5-butyl-2-(2-carboxyphenyl)-3-ethylphenyl]benzoic acid?
2-[5-butyl-2-(2-carboxyphenyl)-3-ethylphenyl]benzoic acid has a molecular weight of 402.49 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-butyl-2-(2-carboxyphenyl)-3-ethylphenyl]benzoic acid is sourced from PubChem (CID 151639157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).