4-[4-(2,2-dicyclohexylacetyl)phenyl]benzoic acid

C27H32O3 — CID 10453896

IUPAC4-[4-(2,2-dicyclohexylacetyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)C(C3CCCCC3)C3CCCCC3)cc2)cc1
InChIInChI=1S/C27H32O3/c28-26(25(21-7-3-1-4-8-21)22-9-5-2-6-10-22)23-15-11-19(12-16-23)20-13-17-24(18-14-20)27(29)30/h11-18,21-22,25H,1-10H2,(H,29,30)
InChIKeyGIDFGKDWQKKWTK-UHFFFAOYSA-N
MW404.55 g/mol
LogP7.01
Rot. Bonds6

About 4-[4-(2,2-dicyclohexylacetyl)phenyl]benzoic acid

4-[4-(2,2-dicyclohexylacetyl)phenyl]benzoic acid (PubChem CID 10453896) has the molecular formula C27H32O3 and a molecular weight of 404.55 g/mol. Its IUPAC name is 4-[4-(2,2-dicyclohexylacetyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2,2-dicyclohexylacetyl)phenyl]benzoic acid
PubChem CID10453896
Molecular FormulaC27H32O3
Molecular Weight404.55 g/mol
Exact Mass404.24
IUPAC Name4-[4-(2,2-dicyclohexylacetyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)C(C3CCCCC3)C3CCCCC3)cc2)cc1
InChIInChI=1S/C27H32O3/c28-26(25(21-7-3-1-4-8-21)22-9-5-2-6-10-22)23-15-11-19(12-16-23)20-13-17-24(18-14-20)27(29)30/h11-18,21-22,25H,1-10H2,(H,29,30)
InChIKeyGIDFGKDWQKKWTK-UHFFFAOYSA-N
XLogP7.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dicyclohexylacetyl)phenyl]benzoic acid?
The IUPAC name of 4-[4-(2,2-dicyclohexylacetyl)phenyl]benzoic acid (CID 10453896) is 4-[4-(2,2-dicyclohexylacetyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(2,2-dicyclohexylacetyl)phenyl]benzoic acid?
The canonical SMILES for 4-[4-(2,2-dicyclohexylacetyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(C(=O)C(C3CCCCC3)C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[4-(2,2-dicyclohexylacetyl)phenyl]benzoic acid?
The InChIKey is GIDFGKDWQKKWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O3/c28-26(25(21-7-3-1-4-8-21)22-9-5-2-6-10-22)23-15-11-19(12-16-23)20-13-17-24(18-14-20)27(29)30/h11-18,21-22,25H,1-10H2,(H,29,30).
What are the key properties of 4-[4-(2,2-dicyclohexylacetyl)phenyl]benzoic acid?
4-[4-(2,2-dicyclohexylacetyl)phenyl]benzoic acid has a molecular weight of 404.55 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dicyclohexylacetyl)phenyl]benzoic acid is sourced from PubChem (CID 10453896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).