5,7-dimethoxy-8-[3-pyrrolidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one

C27H33NO7 — CID 16746269

IUPAC5,7-dimethoxy-8-[3-pyrrolidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one
SMILESCOc1cc(C(CCN2CCCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC
InChIInChI=1S/C27H33NO7/c1-30-20-16-21(31-2)25(26-19(20)8-9-24(29)35-26)18(10-13-28-11-6-7-12-28)17-14-22(32-3)27(34-5)23(15-17)33-4/h8-9,14-16,18H,6-7,10-13H2,1-5H3
InChIKeyNDXYJOLKUBRFEL-UHFFFAOYSA-N
MW483.56 g/mol
LogP4.45
Rot. Bonds10

About 5,7-dimethoxy-8-[3-pyrrolidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one

5,7-dimethoxy-8-[3-pyrrolidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one (PubChem CID 16746269) has the molecular formula C27H33NO7 and a molecular weight of 483.56 g/mol. Its IUPAC name is 5,7-dimethoxy-8-[3-pyrrolidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one.

Molecular Properties

Compound Name5,7-dimethoxy-8-[3-pyrrolidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one
PubChem CID16746269
Molecular FormulaC27H33NO7
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Name5,7-dimethoxy-8-[3-pyrrolidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one
SMILESCOc1cc(C(CCN2CCCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC
InChIInChI=1S/C27H33NO7/c1-30-20-16-21(31-2)25(26-19(20)8-9-24(29)35-26)18(10-13-28-11-6-7-12-28)17-14-22(32-3)27(34-5)23(15-17)33-4/h8-9,14-16,18H,6-7,10-13H2,1-5H3
InChIKeyNDXYJOLKUBRFEL-UHFFFAOYSA-N
XLogP4.45
TPSA79.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[3-pyrrolidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one?
The IUPAC name of 5,7-dimethoxy-8-[3-pyrrolidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one (CID 16746269) is 5,7-dimethoxy-8-[3-pyrrolidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one.
What is the SMILES notation for 5,7-dimethoxy-8-[3-pyrrolidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one?
The canonical SMILES for 5,7-dimethoxy-8-[3-pyrrolidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one is COc1cc(C(CCN2CCCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC.
What is the InChIKey of 5,7-dimethoxy-8-[3-pyrrolidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one?
The InChIKey is NDXYJOLKUBRFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO7/c1-30-20-16-21(31-2)25(26-19(20)8-9-24(29)35-26)18(10-13-28-11-6-7-12-28)17-14-22(32-3)27(34-5)23(15-17)33-4/h8-9,14-16,18H,6-7,10-13H2,1-5H3.
What are the key properties of 5,7-dimethoxy-8-[3-pyrrolidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one?
5,7-dimethoxy-8-[3-pyrrolidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one has a molecular weight of 483.56 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-8-[3-pyrrolidin-1-yl-1-(3,4,5-trimethoxyphenyl)propyl]chromen-2-one is sourced from PubChem (CID 16746269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).