4-[3-(cyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid

C24H25N3O4 — CID 58994935

IUPAC4-[3-(cyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3(C(=O)O)CCOCC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C24H25N3O4/c1-2-18-15-25-21(26-18)22(28)27-20-9-8-17(14-19(20)16-6-4-3-5-7-16)24(23(29)30)10-12-31-13-11-24/h1,6,8-9,14-15H,3-5,7,10-13H2,(H,25,26)(H,27,28)(H,29,30)
InChIKeyIJHNGSRZDZMBAW-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.73
Rot. Bonds5

About 4-[3-(cyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid

4-[3-(cyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid (PubChem CID 58994935) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-[3-(cyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid
PubChem CID58994935
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name4-[3-(cyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3(C(=O)O)CCOCC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C24H25N3O4/c1-2-18-15-25-21(26-18)22(28)27-20-9-8-17(14-19(20)16-6-4-3-5-7-16)24(23(29)30)10-12-31-13-11-24/h1,6,8-9,14-15H,3-5,7,10-13H2,(H,25,26)(H,27,28)(H,29,30)
InChIKeyIJHNGSRZDZMBAW-UHFFFAOYSA-N
XLogP3.73
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(cyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxane-4-carboxylic 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 4-[3-(cyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(cyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid (CID 58994935) is 4-[3-(cyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(cyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid is C#Cc1cnc(C(=O)Nc2ccc(C3(C(=O)O)CCOCC3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 4-[3-(cyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid?
The InChIKey is IJHNGSRZDZMBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-2-18-15-25-21(26-18)22(28)27-20-9-8-17(14-19(20)16-6-4-3-5-7-16)24(23(29)30)10-12-31-13-11-24/h1,6,8-9,14-15H,3-5,7,10-13H2,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 4-[3-(cyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid?
4-[3-(cyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid has a molecular weight of 419.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxane-4-carboxylic acid is sourced from PubChem (CID 58994935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).