4-[4-(cyclohexanecarbonyl)benzoyl]benzoic acid

C21H20O4 — CID 11724555

IUPAC4-[4-(cyclohexanecarbonyl)benzoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc(C(=O)C3CCCCC3)cc2)cc1
InChIInChI=1S/C21H20O4/c22-19(14-4-2-1-3-5-14)15-6-8-16(9-7-15)20(23)17-10-12-18(13-11-17)21(24)25/h6-14H,1-5H2,(H,24,25)
InChIKeyVXIXTOPTKFLZAH-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.38
Rot. Bonds5

About 4-[4-(cyclohexanecarbonyl)benzoyl]benzoic acid

4-[4-(cyclohexanecarbonyl)benzoyl]benzoic acid (PubChem CID 11724555) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-[4-(cyclohexanecarbonyl)benzoyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(cyclohexanecarbonyl)benzoyl]benzoic acid
PubChem CID11724555
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name4-[4-(cyclohexanecarbonyl)benzoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc(C(=O)C3CCCCC3)cc2)cc1
InChIInChI=1S/C21H20O4/c22-19(14-4-2-1-3-5-14)15-6-8-16(9-7-15)20(23)17-10-12-18(13-11-17)21(24)25/h6-14H,1-5H2,(H,24,25)
InChIKeyVXIXTOPTKFLZAH-UHFFFAOYSA-N
XLogP4.38
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclohexanecarbonyl)benzoyl]benzoic acid?
The IUPAC name of 4-[4-(cyclohexanecarbonyl)benzoyl]benzoic acid (CID 11724555) is 4-[4-(cyclohexanecarbonyl)benzoyl]benzoic acid.
What is the SMILES notation for 4-[4-(cyclohexanecarbonyl)benzoyl]benzoic acid?
The canonical SMILES for 4-[4-(cyclohexanecarbonyl)benzoyl]benzoic acid is O=C(O)c1ccc(C(=O)c2ccc(C(=O)C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[4-(cyclohexanecarbonyl)benzoyl]benzoic acid?
The InChIKey is VXIXTOPTKFLZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c22-19(14-4-2-1-3-5-14)15-6-8-16(9-7-15)20(23)17-10-12-18(13-11-17)21(24)25/h6-14H,1-5H2,(H,24,25).
What are the key properties of 4-[4-(cyclohexanecarbonyl)benzoyl]benzoic acid?
4-[4-(cyclohexanecarbonyl)benzoyl]benzoic acid has a molecular weight of 336.39 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclohexanecarbonyl)benzoyl]benzoic acid is sourced from PubChem (CID 11724555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).