4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-hydroxyquinolin-6-yl)pentan-1-one

C29H23ClF4N2O4 — CID 148256932

About 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-hydroxyquinolin-6-yl)pentan-1-one

4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-hydroxyquinolin-6-yl)pentan-1-one (PubChem CID 148256932) has the molecular formula C29H23ClF4N2O4 and a molecular weight of 574.90 g/mol. Its IUPAC name is 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-hydroxyquinolin-6-yl)pentan-1-one.

Molecular Properties

• Compound Name: 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-hydroxyquinolin-6-yl)pentan-1-one
• PubChem CID: 148256932
• Molecular Formula: C29H23ClF4N2O4
• Molecular Weight: 574.90 g/mol
• Exact Mass: 574.13
• IUPAC Name: 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-hydroxyquinolin-6-yl)pentan-1-one
• SMILES: CC1(COC2=C(N=C(C=C21)C(CCC(=O)C3=CC(=C4C(=C3)C=CC=N4)O)(C(F)(F)F)O)C5=CC(=C(C=C5)F)Cl)C
• InChI: InChI=1S/C29H23ClF4N2O4/c1-27(2)14-40-26-18(27)13-23(36-25(26)16-5-6-20(31)19(30)11-16)28(39,29(32,33)34)8-7-21(37)17-10-15-4-3-9-35-24(15)22(38)12-17/h3-6,9-13,38-39H,7-8,14H2,1-2H3
• InChIKey: KQWOPDLEIYQHNA-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 92.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: 925

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.90
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-hydroxyquinolin-6-yl)pentan-1-one?

The IUPAC name of 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-hydroxyquinolin-6-yl)pentan-1-one (CID 148256932) is 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-hydroxyquinolin-6-yl)pentan-1-one.

What is the SMILES notation for 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-hydroxyquinolin-6-yl)pentan-1-one?

The canonical SMILES for 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-hydroxyquinolin-6-yl)pentan-1-one is CC1(COC2=C(N=C(C=C21)C(CCC(=O)C3=CC(=C4C(=C3)C=CC=N4)O)(C(F)(F)F)O)C5=CC(=C(C=C5)F)Cl)C.

What is the InChIKey of 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-hydroxyquinolin-6-yl)pentan-1-one?

The InChIKey is KQWOPDLEIYQHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF4N2O4/c1-27(2)14-40-26-18(27)13-23(36-25(26)16-5-6-20(31)19(30)11-16)28(39,29(32,33)34)8-7-21(37)17-10-15-4-3-9-35-24(15)22(38)12-17/h3-6,9-13,38-39H,7-8,14H2,1-2H3.

What are the key properties of 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-hydroxyquinolin-6-yl)pentan-1-one?

4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-hydroxyquinolin-6-yl)pentan-1-one has a molecular weight of 574.90 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-hydroxyquinolin-6-yl)pentan-1-one is sourced from PubChem (CID 148256932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).