4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one

C23H25ClN2O2 — CID 17251008

IUPAC4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one
SMILESCc1cc(C)c2c(CN3CCN(c4cc(Cl)ccc4C)CC3)cc(=O)oc2c1
InChIInChI=1S/C23H25ClN2O2/c1-15-10-17(3)23-18(12-22(27)28-21(23)11-15)14-25-6-8-26(9-7-25)20-13-19(24)5-4-16(20)2/h4-5,10-13H,6-9,14H2,1-3H3
InChIKeyHEWAZVWULPENQI-UHFFFAOYSA-N
MW396.92 g/mol
LogP4.69
Rot. Bonds3

About 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one

4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one (PubChem CID 17251008) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one
PubChem CID17251008
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one
SMILESCc1cc(C)c2c(CN3CCN(c4cc(Cl)ccc4C)CC3)cc(=O)oc2c1
InChIInChI=1S/C23H25ClN2O2/c1-15-10-17(3)23-18(12-22(27)28-21(23)11-15)14-25-6-8-26(9-7-25)20-13-19(24)5-4-16(20)2/h4-5,10-13H,6-9,14H2,1-3H3
InChIKeyHEWAZVWULPENQI-UHFFFAOYSA-N
XLogP4.69
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one?
The IUPAC name of 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one (CID 17251008) is 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one is Cc1cc(C)c2c(CN3CCN(c4cc(Cl)ccc4C)CC3)cc(=O)oc2c1.
What is the InChIKey of 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one?
The InChIKey is HEWAZVWULPENQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-15-10-17(3)23-18(12-22(27)28-21(23)11-15)14-25-6-8-26(9-7-25)20-13-19(24)5-4-16(20)2/h4-5,10-13H,6-9,14H2,1-3H3.
What are the key properties of 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one?
4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one has a molecular weight of 396.92 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one is sourced from PubChem (CID 17251008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).