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

C21H21NO4 — CID 56945298

IUPAC3-hydroxy-2-(3-hydroxy-4-pyrrolidin-1-ylphenyl)-6,7-dimethylchromen-4-one
SMILESCc1cc2oc(-c3ccc(N4CCCC4)c(O)c3)c(O)c(=O)c2cc1C
InChIInChI=1S/C21H21NO4/c1-12-9-15-18(10-13(12)2)26-21(20(25)19(15)24)14-5-6-16(17(23)11-14)22-7-3-4-8-22/h5-6,9-11,23,25H,3-4,7-8H2,1-2H3
InChIKeyGZBMQCNHVIBXLU-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.09
Rot. Bonds2

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

3-hydroxy-2-(3-hydroxy-4-pyrrolidin-1-ylphenyl)-6,7-dimethylchromen-4-one (PubChem CID 56945298) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-hydroxy-2-(3-hydroxy-4-pyrrolidin-1-ylphenyl)-6,7-dimethylchromen-4-one.

Molecular Properties

Compound Name3-hydroxy-2-(3-hydroxy-4-pyrrolidin-1-ylphenyl)-6,7-dimethylchromen-4-one
PubChem CID56945298
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name3-hydroxy-2-(3-hydroxy-4-pyrrolidin-1-ylphenyl)-6,7-dimethylchromen-4-one
SMILESCc1cc2oc(-c3ccc(N4CCCC4)c(O)c3)c(O)c(=O)c2cc1C
InChIInChI=1S/C21H21NO4/c1-12-9-15-18(10-13(12)2)26-21(20(25)19(15)24)14-5-6-16(17(23)11-14)22-7-3-4-8-22/h5-6,9-11,23,25H,3-4,7-8H2,1-2H3
InChIKeyGZBMQCNHVIBXLU-UHFFFAOYSA-N
XLogP4.09
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-hydroxy-4-pyrrolidin-1-ylphenyl)-6,7-dimethylchromen-4-one?
The IUPAC name of 3-hydroxy-2-(3-hydroxy-4-pyrrolidin-1-ylphenyl)-6,7-dimethylchromen-4-one (CID 56945298) is 3-hydroxy-2-(3-hydroxy-4-pyrrolidin-1-ylphenyl)-6,7-dimethylchromen-4-one.
What is the SMILES notation for 3-hydroxy-2-(3-hydroxy-4-pyrrolidin-1-ylphenyl)-6,7-dimethylchromen-4-one?
The canonical SMILES for 3-hydroxy-2-(3-hydroxy-4-pyrrolidin-1-ylphenyl)-6,7-dimethylchromen-4-one is Cc1cc2oc(-c3ccc(N4CCCC4)c(O)c3)c(O)c(=O)c2cc1C.
What is the InChIKey of 3-hydroxy-2-(3-hydroxy-4-pyrrolidin-1-ylphenyl)-6,7-dimethylchromen-4-one?
The InChIKey is GZBMQCNHVIBXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-12-9-15-18(10-13(12)2)26-21(20(25)19(15)24)14-5-6-16(17(23)11-14)22-7-3-4-8-22/h5-6,9-11,23,25H,3-4,7-8H2,1-2H3.
What are the key properties of 3-hydroxy-2-(3-hydroxy-4-pyrrolidin-1-ylphenyl)-6,7-dimethylchromen-4-one?
3-hydroxy-2-(3-hydroxy-4-pyrrolidin-1-ylphenyl)-6,7-dimethylchromen-4-one has a molecular weight of 351.40 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3-hydroxy-4-pyrrolidin-1-ylphenyl)-6,7-dimethylchromen-4-one is sourced from PubChem (CID 56945298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).