3-hydroxy-6,7-dimethyl-2-(4-pyrrolidin-1-ylphenyl)chromen-4-one

C21H21NO3 — CID 56945294

IUPAC3-hydroxy-6,7-dimethyl-2-(4-pyrrolidin-1-ylphenyl)chromen-4-one
SMILESCc1cc2oc(-c3ccc(N4CCCC4)cc3)c(O)c(=O)c2cc1C
InChIInChI=1S/C21H21NO3/c1-13-11-17-18(12-14(13)2)25-21(20(24)19(17)23)15-5-7-16(8-6-15)22-9-3-4-10-22/h5-8,11-12,24H,3-4,9-10H2,1-2H3
InChIKeyVXIJBUIFHOWGND-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.38
Rot. Bonds2

About 3-hydroxy-6,7-dimethyl-2-(4-pyrrolidin-1-ylphenyl)chromen-4-one

3-hydroxy-6,7-dimethyl-2-(4-pyrrolidin-1-ylphenyl)chromen-4-one (PubChem CID 56945294) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-hydroxy-6,7-dimethyl-2-(4-pyrrolidin-1-ylphenyl)chromen-4-one.

Molecular Properties

Compound Name3-hydroxy-6,7-dimethyl-2-(4-pyrrolidin-1-ylphenyl)chromen-4-one
PubChem CID56945294
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name3-hydroxy-6,7-dimethyl-2-(4-pyrrolidin-1-ylphenyl)chromen-4-one
SMILESCc1cc2oc(-c3ccc(N4CCCC4)cc3)c(O)c(=O)c2cc1C
InChIInChI=1S/C21H21NO3/c1-13-11-17-18(12-14(13)2)25-21(20(24)19(17)23)15-5-7-16(8-6-15)22-9-3-4-10-22/h5-8,11-12,24H,3-4,9-10H2,1-2H3
InChIKeyVXIJBUIFHOWGND-UHFFFAOYSA-N
XLogP4.38
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-6,7-dimethyl-2-(4-pyrrolidin-1-ylphenyl)chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6,7-dimethyl-2-(4-pyrrolidin-1-ylphenyl)chromen-4-one?
The IUPAC name of 3-hydroxy-6,7-dimethyl-2-(4-pyrrolidin-1-ylphenyl)chromen-4-one (CID 56945294) is 3-hydroxy-6,7-dimethyl-2-(4-pyrrolidin-1-ylphenyl)chromen-4-one.
What is the SMILES notation for 3-hydroxy-6,7-dimethyl-2-(4-pyrrolidin-1-ylphenyl)chromen-4-one?
The canonical SMILES for 3-hydroxy-6,7-dimethyl-2-(4-pyrrolidin-1-ylphenyl)chromen-4-one is Cc1cc2oc(-c3ccc(N4CCCC4)cc3)c(O)c(=O)c2cc1C.
What is the InChIKey of 3-hydroxy-6,7-dimethyl-2-(4-pyrrolidin-1-ylphenyl)chromen-4-one?
The InChIKey is VXIJBUIFHOWGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-13-11-17-18(12-14(13)2)25-21(20(24)19(17)23)15-5-7-16(8-6-15)22-9-3-4-10-22/h5-8,11-12,24H,3-4,9-10H2,1-2H3.
What are the key properties of 3-hydroxy-6,7-dimethyl-2-(4-pyrrolidin-1-ylphenyl)chromen-4-one?
3-hydroxy-6,7-dimethyl-2-(4-pyrrolidin-1-ylphenyl)chromen-4-one has a molecular weight of 335.40 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6,7-dimethyl-2-(4-pyrrolidin-1-ylphenyl)chromen-4-one is sourced from PubChem (CID 56945294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).