4-hydroxy-3-[3-[4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one

C33H25F3O4 — CID 141478056

About 4-hydroxy-3-[3-[4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one

4-hydroxy-3-[3-[4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one (PubChem CID 141478056) has the molecular formula C33H25F3O4 and a molecular weight of 542.55 g/mol. Its IUPAC name is 4-hydroxy-3-[3-[4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-[3-[4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one
• PubChem CID: 141478056
• Molecular Formula: C33H25F3O4
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.17
• IUPAC Name: 4-hydroxy-3-[3-[4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one
• SMILES: O=c1oc2ccccc2c(O)c1C1CC(c2ccc(O)cc2Cc2cccc(C(F)(F)F)c2)Cc2ccccc21
• InChI: InChI=1S/C33H25F3O4/c34-33(35,36)23-8-5-6-19(15-23)14-21-17-24(37)12-13-25(21)22-16-20-7-1-2-9-26(20)28(18-22)30-31(38)27-10-3-4-11-29(27)40-32(30)39/h1-13,15,17,22,28,37-38H,14,16,18H2
• InChIKey: JIODLTPLXRBLQY-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.55
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[3-[4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one?

The IUPAC name of 4-hydroxy-3-[3-[4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one (CID 141478056) is 4-hydroxy-3-[3-[4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one.

What is the SMILES notation for 4-hydroxy-3-[3-[4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one?

The canonical SMILES for 4-hydroxy-3-[3-[4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one is O=c1oc2ccccc2c(O)c1C1CC(c2ccc(O)cc2Cc2cccc(C(F)(F)F)c2)Cc2ccccc21.

What is the InChIKey of 4-hydroxy-3-[3-[4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one?

The InChIKey is JIODLTPLXRBLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3O4/c34-33(35,36)23-8-5-6-19(15-23)14-21-17-24(37)12-13-25(21)22-16-20-7-1-2-9-26(20)28(18-22)30-31(38)27-10-3-4-11-29(27)40-32(30)39/h1-13,15,17,22,28,37-38H,14,16,18H2.

What are the key properties of 4-hydroxy-3-[3-[4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one?

4-hydroxy-3-[3-[4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one has a molecular weight of 542.55 g/mol, XLogP of 7.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-[3-[4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one is sourced from PubChem (CID 141478056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).