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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Related Compounds

Cmld-2
CID 16746438
2,3,5-Trimethyl-6-[3-Oxo-3-(Piperidin-1-Yl)propyl]-7h-Furo[3,2-G][1]benzopyran-7-One
CID 4914255
3-{3-[(Benzylmethylamino)methyl]phenyl}-7-methoxychromen-2-one
CID 44427468
7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one
CID 7205010
3-(5,7-dimethoxy-2-oxo-4-phenylchromen-8-yl)-N,N-diethyl-3-(3,4,5-trimethoxyphenyl)propanamide
CID 16746297
3-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(3-methyl-1-piperidinyl)-1-propanone
CID 16746329
4-[(dimethylaminocarbonyl)methyl]-7-benzyloxy-2H-chromen-2-one
CID 45483647
N-[2-(4-methoxyphenyl)ethyl]-3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamide
CID 1750197
(S)-2-(2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido)-3-phenylpropanoic acid
CID 1803665
1-O-tert-butyl 2-O-(6-ethyl-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 2999462
3-(7-Methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-YL)-N-[(2-methoxyphenyl)methyl]propanamide
CID 4914188
3-Benzoyl-8-methoxy-1,2,3,4-tetrahydro-chromeno[3,4-c]pyridin-5-one
CID 10520781

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).