8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-(3-piperazin-1-ylpropoxy)chromen-2-one

C31H38N2O4 — CID 159745930

IUPAC8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-(3-piperazin-1-ylpropoxy)chromen-2-one
SMILESCC(C)=CCc1cc(C(=O)Cc2cc3ccc(OCCCN4CCNCC4)c(C)c3oc2=O)ccc1C
InChIInChI=1S/C31H38N2O4/c1-21(2)6-8-24-18-25(9-7-22(24)3)28(34)20-27-19-26-10-11-29(23(4)30(26)37-31(27)35)36-17-5-14-33-15-12-32-13-16-33/h6-7,9-11,18-19,32H,5,8,12-17,20H2,1-4H3
InChIKeyKBNXZRBKUSEXAP-UHFFFAOYSA-N
MW502.66 g/mol
LogP5.02
Rot. Bonds10

About 8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-(3-piperazin-1-ylpropoxy)chromen-2-one

8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-(3-piperazin-1-ylpropoxy)chromen-2-one (PubChem CID 159745930) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is 8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-(3-piperazin-1-ylpropoxy)chromen-2-one.

Molecular Properties

Compound Name8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-(3-piperazin-1-ylpropoxy)chromen-2-one
PubChem CID159745930
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC Name8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-(3-piperazin-1-ylpropoxy)chromen-2-one
SMILESCC(C)=CCc1cc(C(=O)Cc2cc3ccc(OCCCN4CCNCC4)c(C)c3oc2=O)ccc1C
InChIInChI=1S/C31H38N2O4/c1-21(2)6-8-24-18-25(9-7-22(24)3)28(34)20-27-19-26-10-11-29(23(4)30(26)37-31(27)35)36-17-5-14-33-15-12-32-13-16-33/h6-7,9-11,18-19,32H,5,8,12-17,20H2,1-4H3
InChIKeyKBNXZRBKUSEXAP-UHFFFAOYSA-N
XLogP5.02
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-(3-piperazin-1-ylpropoxy)chromen-2-one?
The IUPAC name of 8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-(3-piperazin-1-ylpropoxy)chromen-2-one (CID 159745930) is 8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-(3-piperazin-1-ylpropoxy)chromen-2-one.
What is the SMILES notation for 8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-(3-piperazin-1-ylpropoxy)chromen-2-one?
The canonical SMILES for 8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-(3-piperazin-1-ylpropoxy)chromen-2-one is CC(C)=CCc1cc(C(=O)Cc2cc3ccc(OCCCN4CCNCC4)c(C)c3oc2=O)ccc1C.
What is the InChIKey of 8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-(3-piperazin-1-ylpropoxy)chromen-2-one?
The InChIKey is KBNXZRBKUSEXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-21(2)6-8-24-18-25(9-7-22(24)3)28(34)20-27-19-26-10-11-29(23(4)30(26)37-31(27)35)36-17-5-14-33-15-12-32-13-16-33/h6-7,9-11,18-19,32H,5,8,12-17,20H2,1-4H3.
What are the key properties of 8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-(3-piperazin-1-ylpropoxy)chromen-2-one?
8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-(3-piperazin-1-ylpropoxy)chromen-2-one has a molecular weight of 502.66 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-(3-piperazin-1-ylpropoxy)chromen-2-one is sourced from PubChem (CID 159745930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).