7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one

C31H30F3NO5 — CID 11295852

About 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one

7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one (PubChem CID 11295852) has the molecular formula C31H30F3NO5 and a molecular weight of 553.58 g/mol. Its IUPAC name is 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one.

Molecular Properties

• Compound Name: 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one
• PubChem CID: 11295852
• Molecular Formula: C31H30F3NO5
• Molecular Weight: 553.58 g/mol
• Exact Mass: 553.21
• IUPAC Name: 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one
• SMILES: CC(O)c1cc2c(Cc3ccc(OCCN4CCCC4)cc3)c(-c3ccc(C(F)(F)F)cc3)c(=O)oc2cc1O
• InChI: InChI=1S/C31H30F3NO5/c1-19(36)24-17-25-26(16-20-4-10-23(11-5-20)39-15-14-35-12-2-3-13-35)29(30(38)40-28(25)18-27(24)37)21-6-8-22(9-7-21)31(32,33)34/h4-11,17-19,36-37H,2-3,12-16H2,1H3
• InChIKey: WNCJNAAGYJZWFN-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.58
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one?

The IUPAC name of 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one (CID 11295852) is 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one.

What is the SMILES notation for 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one?

The canonical SMILES for 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one is CC(O)c1cc2c(Cc3ccc(OCCN4CCCC4)cc3)c(-c3ccc(C(F)(F)F)cc3)c(=O)oc2cc1O.

What is the InChIKey of 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one?

The InChIKey is WNCJNAAGYJZWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3NO5/c1-19(36)24-17-25-26(16-20-4-10-23(11-5-20)39-15-14-35-12-2-3-13-35)29(30(38)40-28(25)18-27(24)37)21-6-8-22(9-7-21)31(32,33)34/h4-11,17-19,36-37H,2-3,12-16H2,1H3.

What are the key properties of 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one?

7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one has a molecular weight of 553.58 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-6-(1-hydroxyethyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]chromen-2-one is sourced from PubChem (CID 11295852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).