4-methyl-7-[3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]chromen-2-one

C24H28N2O3 — CID 11654031

IUPAC4-methyl-7-[3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]chromen-2-one
SMILESCc1cccc(N2CCN(CCCOc3ccc4c(C)cc(=O)oc4c3)CC2)c1
InChIInChI=1S/C24H28N2O3/c1-18-5-3-6-20(15-18)26-12-10-25(11-13-26)9-4-14-28-21-7-8-22-19(2)16-24(27)29-23(22)17-21/h3,5-8,15-17H,4,9-14H2,1-2H3
InChIKeyAVFXFFANYTYCGP-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.00
Rot. Bonds6

About 4-methyl-7-[3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]chromen-2-one

4-methyl-7-[3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]chromen-2-one (PubChem CID 11654031) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-methyl-7-[3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]chromen-2-one
PubChem CID11654031
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name4-methyl-7-[3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]chromen-2-one
SMILESCc1cccc(N2CCN(CCCOc3ccc4c(C)cc(=O)oc4c3)CC2)c1
InChIInChI=1S/C24H28N2O3/c1-18-5-3-6-20(15-18)26-12-10-25(11-13-26)9-4-14-28-21-7-8-22-19(2)16-24(27)29-23(22)17-21/h3,5-8,15-17H,4,9-14H2,1-2H3
InChIKeyAVFXFFANYTYCGP-UHFFFAOYSA-N
XLogP4.00
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]chromen-2-one (CID 11654031) is 4-methyl-7-[3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]chromen-2-one is Cc1cccc(N2CCN(CCCOc3ccc4c(C)cc(=O)oc4c3)CC2)c1.
What is the InChIKey of 4-methyl-7-[3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]chromen-2-one?
The InChIKey is AVFXFFANYTYCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-18-5-3-6-20(15-18)26-12-10-25(11-13-26)9-4-14-28-21-7-8-22-19(2)16-24(27)29-23(22)17-21/h3,5-8,15-17H,4,9-14H2,1-2H3.
What are the key properties of 4-methyl-7-[3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]chromen-2-one?
4-methyl-7-[3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]chromen-2-one has a molecular weight of 392.50 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[3-[4-(3-methylphenyl)piperazin-1-yl]propoxy]chromen-2-one is sourced from PubChem (CID 11654031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).