5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]chromen-2-one

C25H27NO6 — CID 16746284

IUPAC5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]chromen-2-one
SMILESCOc1ccc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1
InChIInChI=1S/C25H27NO6/c1-29-17-8-6-16(7-9-17)19(14-22(27)26-12-4-5-13-26)24-21(31-3)15-20(30-2)18-10-11-23(28)32-25(18)24/h6-11,15,19H,4-5,12-14H2,1-3H3
InChIKeyYWTDRWBDTLCIRW-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.96
Rot. Bonds7

About 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]chromen-2-one

5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]chromen-2-one (PubChem CID 16746284) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]chromen-2-one.

Molecular Properties

Compound Name5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]chromen-2-one
PubChem CID16746284
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]chromen-2-one
SMILESCOc1ccc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1
InChIInChI=1S/C25H27NO6/c1-29-17-8-6-16(7-9-17)19(14-22(27)26-12-4-5-13-26)24-21(31-3)15-20(30-2)18-10-11-23(28)32-25(18)24/h6-11,15,19H,4-5,12-14H2,1-3H3
InChIKeyYWTDRWBDTLCIRW-UHFFFAOYSA-N
XLogP3.96
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]chromen-2-one?
The IUPAC name of 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]chromen-2-one (CID 16746284) is 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]chromen-2-one.
What is the SMILES notation for 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]chromen-2-one?
The canonical SMILES for 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]chromen-2-one is COc1ccc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1.
What is the InChIKey of 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]chromen-2-one?
The InChIKey is YWTDRWBDTLCIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-29-17-8-6-16(7-9-17)19(14-22(27)26-12-4-5-13-26)24-21(31-3)15-20(30-2)18-10-11-23(28)32-25(18)24/h6-11,15,19H,4-5,12-14H2,1-3H3.
What are the key properties of 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]chromen-2-one?
5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]chromen-2-one has a molecular weight of 437.49 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]chromen-2-one is sourced from PubChem (CID 16746284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).