4-[2-(4-cyclohexylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoic acid

C29H28F3NO4 — CID 23508825

IUPAC4-[2-(4-cyclohexylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoic acid
SMILESO=C(O)c1ccc(CC(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C29H28F3NO4/c30-29(31,32)37-25-16-14-24(15-17-25)33-27(34)26(18-19-6-8-23(9-7-19)28(35)36)22-12-10-21(11-13-22)20-4-2-1-3-5-20/h6-17,20,26H,1-5,18H2,(H,33,34)(H,35,36)
InChIKeyOTDRMAHWPCGVBL-UHFFFAOYSA-N
MW511.54 g/mol
LogP7.30
Rot. Bonds8

About 4-[2-(4-cyclohexylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoic acid

4-[2-(4-cyclohexylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoic acid (PubChem CID 23508825) has the molecular formula C29H28F3NO4 and a molecular weight of 511.54 g/mol. Its IUPAC name is 4-[2-(4-cyclohexylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-cyclohexylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoic acid
PubChem CID23508825
Molecular FormulaC29H28F3NO4
Molecular Weight511.54 g/mol
Exact Mass511.20
IUPAC Name4-[2-(4-cyclohexylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoic acid
SMILESO=C(O)c1ccc(CC(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C29H28F3NO4/c30-29(31,32)37-25-16-14-24(15-17-25)33-27(34)26(18-19-6-8-23(9-7-19)28(35)36)22-12-10-21(11-13-22)20-4-2-1-3-5-20/h6-17,20,26H,1-5,18H2,(H,33,34)(H,35,36)
InChIKeyOTDRMAHWPCGVBL-UHFFFAOYSA-N
XLogP7.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyclohexylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoic acid?
The IUPAC name of 4-[2-(4-cyclohexylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoic acid (CID 23508825) is 4-[2-(4-cyclohexylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-cyclohexylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoic acid?
The canonical SMILES for 4-[2-(4-cyclohexylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoic acid is O=C(O)c1ccc(CC(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[2-(4-cyclohexylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoic acid?
The InChIKey is OTDRMAHWPCGVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3NO4/c30-29(31,32)37-25-16-14-24(15-17-25)33-27(34)26(18-19-6-8-23(9-7-19)28(35)36)22-12-10-21(11-13-22)20-4-2-1-3-5-20/h6-17,20,26H,1-5,18H2,(H,33,34)(H,35,36).
What are the key properties of 4-[2-(4-cyclohexylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoic acid?
4-[2-(4-cyclohexylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoic acid has a molecular weight of 511.54 g/mol, XLogP of 7.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyclohexylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoic acid is sourced from PubChem (CID 23508825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).