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

C23H26N2O3 — CID 10384998

IUPAC3-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one
SMILESCc1cc2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2oc1=O
InChIInChI=1S/C23H26N2O3/c1-18-16-19-8-9-21(17-22(19)28-23(18)26)27-15-5-10-24-11-13-25(14-12-24)20-6-3-2-4-7-20/h2-4,6-9,16-17H,5,10-15H2,1H3
InChIKeyGKYBNMJPQSRWPC-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.69
Rot. Bonds6

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

3-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one (PubChem CID 10384998) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one.

Molecular Properties

Compound Name3-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one
PubChem CID10384998
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name3-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one
SMILESCc1cc2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2oc1=O
InChIInChI=1S/C23H26N2O3/c1-18-16-19-8-9-21(17-22(19)28-23(18)26)27-15-5-10-24-11-13-25(14-12-24)20-6-3-2-4-7-20/h2-4,6-9,16-17H,5,10-15H2,1H3
InChIKeyGKYBNMJPQSRWPC-UHFFFAOYSA-N
XLogP3.69
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.69
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 3-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one?
The IUPAC name of 3-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one (CID 10384998) is 3-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one.
What is the SMILES notation for 3-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one?
The canonical SMILES for 3-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one is Cc1cc2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2oc1=O.
What is the InChIKey of 3-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one?
The InChIKey is GKYBNMJPQSRWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-18-16-19-8-9-21(17-22(19)28-23(18)26)27-15-5-10-24-11-13-25(14-12-24)20-6-3-2-4-7-20/h2-4,6-9,16-17H,5,10-15H2,1H3.
What are the key properties of 3-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one?
3-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one has a molecular weight of 378.47 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one is sourced from PubChem (CID 10384998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).