6-ethoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one

C24H28N2O3 — CID 17112418

IUPAC6-ethoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCCOc1ccc2oc(=O)cc(CN3CCN(c4cccc(C)c4)C(C)C3)c2c1
InChIInChI=1S/C24H28N2O3/c1-4-28-21-8-9-23-22(14-21)19(13-24(27)29-23)16-25-10-11-26(18(3)15-25)20-7-5-6-17(2)12-20/h5-9,12-14,18H,4,10-11,15-16H2,1-3H3
InChIKeySRSJHFIKFYYGRC-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.21
Rot. Bonds5

About 6-ethoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one

6-ethoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one (PubChem CID 17112418) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 6-ethoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-ethoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
PubChem CID17112418
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name6-ethoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCCOc1ccc2oc(=O)cc(CN3CCN(c4cccc(C)c4)C(C)C3)c2c1
InChIInChI=1S/C24H28N2O3/c1-4-28-21-8-9-23-22(14-21)19(13-24(27)29-23)16-25-10-11-26(18(3)15-25)20-7-5-6-17(2)12-20/h5-9,12-14,18H,4,10-11,15-16H2,1-3H3
InChIKeySRSJHFIKFYYGRC-UHFFFAOYSA-N
XLogP4.21
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 6-ethoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one (CID 17112418) is 6-ethoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6-ethoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6-ethoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one is CCOc1ccc2oc(=O)cc(CN3CCN(c4cccc(C)c4)C(C)C3)c2c1.
What is the InChIKey of 6-ethoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
The InChIKey is SRSJHFIKFYYGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-4-28-21-8-9-23-22(14-21)19(13-24(27)29-23)16-25-10-11-26(18(3)15-25)20-7-5-6-17(2)12-20/h5-9,12-14,18H,4,10-11,15-16H2,1-3H3.
What are the key properties of 6-ethoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
6-ethoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one has a molecular weight of 392.50 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 17112418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).