4-hydroxy-3-[(1S,3E)-3-hydroxyimino-1-phenyl-5-pyrrolidin-1-ylpentyl]chromen-2-one

C24H26N2O4 — CID 92531112

About 4-hydroxy-3-[(1S,3E)-3-hydroxyimino-1-phenyl-5-pyrrolidin-1-ylpentyl]chromen-2-one

4-hydroxy-3-[(1S,3E)-3-hydroxyimino-1-phenyl-5-pyrrolidin-1-ylpentyl]chromen-2-one (PubChem CID 92531112) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 4-hydroxy-3-[(1S,3E)-3-hydroxyimino-1-phenyl-5-pyrrolidin-1-ylpentyl]chromen-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-[(1S,3E)-3-hydroxyimino-1-phenyl-5-pyrrolidin-1-ylpentyl]chromen-2-one
• PubChem CID: 92531112
• Molecular Formula: C24H26N2O4
• Molecular Weight: 406.48 g/mol
• Exact Mass: 406.19
• IUPAC Name: 4-hydroxy-3-[(1S,3E)-3-hydroxyimino-1-phenyl-5-pyrrolidin-1-ylpentyl]chromen-2-one
• SMILES: O=c1oc2ccccc2c(O)c1[C@@H](C/C(CCN1CCCC1)=N\O)c1ccccc1
• InChI: InChI=1S/C24H26N2O4/c27-23-19-10-4-5-11-21(19)30-24(28)22(23)20(17-8-2-1-3-9-17)16-18(25-29)12-15-26-13-6-7-14-26/h1-5,8-11,20,27,29H,6-7,12-16H2/b25-18-/t20-/m0/s1
• InChIKey: WGWBUASVGLDXKO-FVBVXOILSA-N
• XLogP: 4.34
• TPSA: 86.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.48
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(1S,3E)-3-hydroxyimino-1-phenyl-5-pyrrolidin-1-ylpentyl]chromen-2-one?

The IUPAC name of 4-hydroxy-3-[(1S,3E)-3-hydroxyimino-1-phenyl-5-pyrrolidin-1-ylpentyl]chromen-2-one (CID 92531112) is 4-hydroxy-3-[(1S,3E)-3-hydroxyimino-1-phenyl-5-pyrrolidin-1-ylpentyl]chromen-2-one.

What is the SMILES notation for 4-hydroxy-3-[(1S,3E)-3-hydroxyimino-1-phenyl-5-pyrrolidin-1-ylpentyl]chromen-2-one?

The canonical SMILES for 4-hydroxy-3-[(1S,3E)-3-hydroxyimino-1-phenyl-5-pyrrolidin-1-ylpentyl]chromen-2-one is O=c1oc2ccccc2c(O)c1[C@@H](C/C(CCN1CCCC1)=N\O)c1ccccc1.

What is the InChIKey of 4-hydroxy-3-[(1S,3E)-3-hydroxyimino-1-phenyl-5-pyrrolidin-1-ylpentyl]chromen-2-one?

The InChIKey is WGWBUASVGLDXKO-FVBVXOILSA-N. The full InChI is InChI=1S/C24H26N2O4/c27-23-19-10-4-5-11-21(19)30-24(28)22(23)20(17-8-2-1-3-9-17)16-18(25-29)12-15-26-13-6-7-14-26/h1-5,8-11,20,27,29H,6-7,12-16H2/b25-18-/t20-/m0/s1.

What are the key properties of 4-hydroxy-3-[(1S,3E)-3-hydroxyimino-1-phenyl-5-pyrrolidin-1-ylpentyl]chromen-2-one?

4-hydroxy-3-[(1S,3E)-3-hydroxyimino-1-phenyl-5-pyrrolidin-1-ylpentyl]chromen-2-one has a molecular weight of 406.48 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-[(1S,3E)-3-hydroxyimino-1-phenyl-5-pyrrolidin-1-ylpentyl]chromen-2-one is sourced from PubChem (CID 92531112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).