5,7-dihydroxy-8-[(2S)-1-methylpyrrolidin-2-yl]-2-phenylchromen-4-one

C20H19NO4 — CID 57342533

IUPAC5,7-dihydroxy-8-[(2S)-1-methylpyrrolidin-2-yl]-2-phenylchromen-4-one
SMILESCN1CCC[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)10-15(23)19-16(24)11-17(25-20(18)19)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22-23H,5,8-9H2,1H3/t13-/m0/s1
InChIKeyYTRPTVLTUWVLKO-ZDUSSCGKSA-N
MW337.38 g/mol
LogP3.64
Rot. Bonds2

About 5,7-dihydroxy-8-[(2S)-1-methylpyrrolidin-2-yl]-2-phenylchromen-4-one

5,7-dihydroxy-8-[(2S)-1-methylpyrrolidin-2-yl]-2-phenylchromen-4-one (PubChem CID 57342533) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 5,7-dihydroxy-8-[(2S)-1-methylpyrrolidin-2-yl]-2-phenylchromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-8-[(2S)-1-methylpyrrolidin-2-yl]-2-phenylchromen-4-one
PubChem CID57342533
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name5,7-dihydroxy-8-[(2S)-1-methylpyrrolidin-2-yl]-2-phenylchromen-4-one
SMILESCN1CCC[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)10-15(23)19-16(24)11-17(25-20(18)19)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22-23H,5,8-9H2,1H3/t13-/m0/s1
InChIKeyYTRPTVLTUWVLKO-ZDUSSCGKSA-N
XLogP3.64
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-8-[(2S)-1-methylpyrrolidin-2-yl]-2-phenylchromen-4-one?
The IUPAC name of 5,7-dihydroxy-8-[(2S)-1-methylpyrrolidin-2-yl]-2-phenylchromen-4-one (CID 57342533) is 5,7-dihydroxy-8-[(2S)-1-methylpyrrolidin-2-yl]-2-phenylchromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-8-[(2S)-1-methylpyrrolidin-2-yl]-2-phenylchromen-4-one?
The canonical SMILES for 5,7-dihydroxy-8-[(2S)-1-methylpyrrolidin-2-yl]-2-phenylchromen-4-one is CN1CCC[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12.
What is the InChIKey of 5,7-dihydroxy-8-[(2S)-1-methylpyrrolidin-2-yl]-2-phenylchromen-4-one?
The InChIKey is YTRPTVLTUWVLKO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)10-15(23)19-16(24)11-17(25-20(18)19)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22-23H,5,8-9H2,1H3/t13-/m0/s1.
What are the key properties of 5,7-dihydroxy-8-[(2S)-1-methylpyrrolidin-2-yl]-2-phenylchromen-4-one?
5,7-dihydroxy-8-[(2S)-1-methylpyrrolidin-2-yl]-2-phenylchromen-4-one has a molecular weight of 337.38 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-8-[(2S)-1-methylpyrrolidin-2-yl]-2-phenylchromen-4-one is sourced from PubChem (CID 57342533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).