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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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).