3-(cyclohex-3-ene-1-carbonylamino)-4-propan-2-yloxybenzoic acid

C17H21NO4 — CID 119196264

IUPAC3-(cyclohex-3-ene-1-carbonylamino)-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)C1CC=CCC1
InChIInChI=1S/C17H21NO4/c1-11(2)22-15-9-8-13(17(20)21)10-14(15)18-16(19)12-6-4-3-5-7-12/h3-4,8-12H,5-7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyLFVSJUZTJSFQCH-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.47
Rot. Bonds5

About 3-(cyclohex-3-ene-1-carbonylamino)-4-propan-2-yloxybenzoic acid

3-(cyclohex-3-ene-1-carbonylamino)-4-propan-2-yloxybenzoic acid (PubChem CID 119196264) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-(cyclohex-3-ene-1-carbonylamino)-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-(cyclohex-3-ene-1-carbonylamino)-4-propan-2-yloxybenzoic acid
PubChem CID119196264
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name3-(cyclohex-3-ene-1-carbonylamino)-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)C1CC=CCC1
InChIInChI=1S/C17H21NO4/c1-11(2)22-15-9-8-13(17(20)21)10-14(15)18-16(19)12-6-4-3-5-7-12/h3-4,8-12H,5-7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyLFVSJUZTJSFQCH-UHFFFAOYSA-N
XLogP3.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(cyclohex-3-ene-1-carbonylamino)-4-propan-2-yloxybenzoic acid 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-(cyclohex-3-ene-1-carbonylamino)-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3-(cyclohex-3-ene-1-carbonylamino)-4-propan-2-yloxybenzoic acid (CID 119196264) is 3-(cyclohex-3-ene-1-carbonylamino)-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-(cyclohex-3-ene-1-carbonylamino)-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-(cyclohex-3-ene-1-carbonylamino)-4-propan-2-yloxybenzoic acid is CC(C)Oc1ccc(C(=O)O)cc1NC(=O)C1CC=CCC1.
What is the InChIKey of 3-(cyclohex-3-ene-1-carbonylamino)-4-propan-2-yloxybenzoic acid?
The InChIKey is LFVSJUZTJSFQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11(2)22-15-9-8-13(17(20)21)10-14(15)18-16(19)12-6-4-3-5-7-12/h3-4,8-12H,5-7H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-(cyclohex-3-ene-1-carbonylamino)-4-propan-2-yloxybenzoic acid?
3-(cyclohex-3-ene-1-carbonylamino)-4-propan-2-yloxybenzoic acid has a molecular weight of 303.36 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohex-3-ene-1-carbonylamino)-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 119196264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).