7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one

C21H21NO3 — CID 71754577

IUPAC7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
SMILESCc1cc(=O)oc2c(CN3CCC(c4ccccc4)C3)c(O)ccc12
InChIInChI=1S/C21H21NO3/c1-14-11-20(24)25-21-17(14)7-8-19(23)18(21)13-22-10-9-16(12-22)15-5-3-2-4-6-15/h2-8,11,16,23H,9-10,12-13H2,1H3
InChIKeyYAOFZBMTCQLESX-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.80
Rot. Bonds3

About 7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one

7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one (PubChem CID 71754577) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
PubChem CID71754577
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
SMILESCc1cc(=O)oc2c(CN3CCC(c4ccccc4)C3)c(O)ccc12
InChIInChI=1S/C21H21NO3/c1-14-11-20(24)25-21-17(14)7-8-19(23)18(21)13-22-10-9-16(12-22)15-5-3-2-4-6-15/h2-8,11,16,23H,9-10,12-13H2,1H3
InChIKeyYAOFZBMTCQLESX-UHFFFAOYSA-N
XLogP3.80
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one?
The IUPAC name of 7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one (CID 71754577) is 7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one is Cc1cc(=O)oc2c(CN3CCC(c4ccccc4)C3)c(O)ccc12.
What is the InChIKey of 7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one?
The InChIKey is YAOFZBMTCQLESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-14-11-20(24)25-21-17(14)7-8-19(23)18(21)13-22-10-9-16(12-22)15-5-3-2-4-6-15/h2-8,11,16,23H,9-10,12-13H2,1H3.
What are the key properties of 7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one?
7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one has a molecular weight of 335.40 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 71754577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).