6-methoxy-3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one

C22H22N2O4 — CID 1249115

IUPAC6-methoxy-3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one
SMILESCOc1ccc2oc(=O)c(C(=O)N3CCN(c4ccccc4C)CC3)cc2c1
InChIInChI=1S/C22H22N2O4/c1-15-5-3-4-6-19(15)23-9-11-24(12-10-23)21(25)18-14-16-13-17(27-2)7-8-20(16)28-22(18)26/h3-8,13-14H,9-12H2,1-2H3
InChIKeyHPCKTPJSVBSCOG-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.07
Rot. Bonds3

About 6-methoxy-3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one

6-methoxy-3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one (PubChem CID 1249115) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 6-methoxy-3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name6-methoxy-3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one
PubChem CID1249115
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name6-methoxy-3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one
SMILESCOc1ccc2oc(=O)c(C(=O)N3CCN(c4ccccc4C)CC3)cc2c1
InChIInChI=1S/C22H22N2O4/c1-15-5-3-4-6-19(15)23-9-11-24(12-10-23)21(25)18-14-16-13-17(27-2)7-8-20(16)28-22(18)26/h3-8,13-14H,9-12H2,1-2H3
InChIKeyHPCKTPJSVBSCOG-UHFFFAOYSA-N
XLogP3.07
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-methoxy-3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one 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 6-methoxy-3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 6-methoxy-3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one (CID 1249115) is 6-methoxy-3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 6-methoxy-3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 6-methoxy-3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one is COc1ccc2oc(=O)c(C(=O)N3CCN(c4ccccc4C)CC3)cc2c1.
What is the InChIKey of 6-methoxy-3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one?
The InChIKey is HPCKTPJSVBSCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-15-5-3-4-6-19(15)23-9-11-24(12-10-23)21(25)18-14-16-13-17(27-2)7-8-20(16)28-22(18)26/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 6-methoxy-3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one?
6-methoxy-3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one has a molecular weight of 378.43 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-[4-(2-methylphenyl)piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 1249115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).