[3-(3-carbamoylphenyl)-2-fluorophenyl] 4-cyclohexylbutanoate

C23H26FNO3 — CID 123200675

IUPAC[3-(3-carbamoylphenyl)-2-fluorophenyl] 4-cyclohexylbutanoate
SMILESNC(=O)c1cccc(-c2cccc(OC(=O)CCCC3CCCCC3)c2F)c1
InChIInChI=1S/C23H26FNO3/c24-22-19(17-10-5-11-18(15-17)23(25)27)12-6-13-20(22)28-21(26)14-4-9-16-7-2-1-3-8-16/h5-6,10-13,15-16H,1-4,7-9,14H2,(H2,25,27)
InChIKeyRKOQEIQEHLFLLV-UHFFFAOYSA-N
MW383.46 g/mol
LogP5.25
Rot. Bonds7

About [3-(3-carbamoylphenyl)-2-fluorophenyl] 4-cyclohexylbutanoate

[3-(3-carbamoylphenyl)-2-fluorophenyl] 4-cyclohexylbutanoate (PubChem CID 123200675) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is [3-(3-carbamoylphenyl)-2-fluorophenyl] 4-cyclohexylbutanoate.

Molecular Properties

Compound Name[3-(3-carbamoylphenyl)-2-fluorophenyl] 4-cyclohexylbutanoate
PubChem CID123200675
Molecular FormulaC23H26FNO3
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Name[3-(3-carbamoylphenyl)-2-fluorophenyl] 4-cyclohexylbutanoate
SMILESNC(=O)c1cccc(-c2cccc(OC(=O)CCCC3CCCCC3)c2F)c1
InChIInChI=1S/C23H26FNO3/c24-22-19(17-10-5-11-18(15-17)23(25)27)12-6-13-20(22)28-21(26)14-4-9-16-7-2-1-3-8-16/h5-6,10-13,15-16H,1-4,7-9,14H2,(H2,25,27)
InChIKeyRKOQEIQEHLFLLV-UHFFFAOYSA-N
XLogP5.25
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-(3-carbamoylphenyl)-2-fluorophenyl] 4-cyclohexylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(3-carbamoylphenyl)-2-fluorophenyl] 4-cyclohexylbutanoate?
The IUPAC name of [3-(3-carbamoylphenyl)-2-fluorophenyl] 4-cyclohexylbutanoate (CID 123200675) is [3-(3-carbamoylphenyl)-2-fluorophenyl] 4-cyclohexylbutanoate.
What is the SMILES notation for [3-(3-carbamoylphenyl)-2-fluorophenyl] 4-cyclohexylbutanoate?
The canonical SMILES for [3-(3-carbamoylphenyl)-2-fluorophenyl] 4-cyclohexylbutanoate is NC(=O)c1cccc(-c2cccc(OC(=O)CCCC3CCCCC3)c2F)c1.
What is the InChIKey of [3-(3-carbamoylphenyl)-2-fluorophenyl] 4-cyclohexylbutanoate?
The InChIKey is RKOQEIQEHLFLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO3/c24-22-19(17-10-5-11-18(15-17)23(25)27)12-6-13-20(22)28-21(26)14-4-9-16-7-2-1-3-8-16/h5-6,10-13,15-16H,1-4,7-9,14H2,(H2,25,27).
What are the key properties of [3-(3-carbamoylphenyl)-2-fluorophenyl] 4-cyclohexylbutanoate?
[3-(3-carbamoylphenyl)-2-fluorophenyl] 4-cyclohexylbutanoate has a molecular weight of 383.46 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-carbamoylphenyl)-2-fluorophenyl] 4-cyclohexylbutanoate is sourced from PubChem (CID 123200675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).