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

C32H30ClFN2O4 — CID 149308450

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

4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one (PubChem CID 149308450) has the molecular formula C32H30ClFN2O4 and a molecular weight of 561.05 g/mol. Its IUPAC name is 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one.

Molecular Properties

• Compound Name: 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one
• PubChem CID: 149308450
• Molecular Formula: C32H30ClFN2O4
• Molecular Weight: 561.05 g/mol
• Exact Mass: 560.19
• IUPAC Name: 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one
• SMILES: COc1cc(C(=O)CCC(O)(c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCC3(C)C)C2CC2)cc2cccnc12
• InChI: InChI=1S/C32H30ClFN2O4/c1-31(2)17-40-30-22(31)16-27(36-29(30)19-6-9-24(34)23(33)14-19)32(38,21-7-8-21)11-10-25(37)20-13-18-5-4-12-35-28(18)26(15-20)39-3/h4-6,9,12-16,21,38H,7-8,10-11,17H2,1-3H3
• InChIKey: XYDHIDWAAJHAGA-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 81.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.05
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-4-cyclopropyl-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one?

The IUPAC name of 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one (CID 149308450) is 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-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]-4-cyclopropyl-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one?

The canonical SMILES for 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one is COc1cc(C(=O)CCC(O)(c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCC3(C)C)C2CC2)cc2cccnc12.

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

The InChIKey is XYDHIDWAAJHAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClFN2O4/c1-31(2)17-40-30-22(31)16-27(36-29(30)19-6-9-24(34)23(33)14-19)32(38,21-7-8-21)11-10-25(37)20-13-18-5-4-12-35-28(18)26(15-20)39-3/h4-6,9,12-16,21,38H,7-8,10-11,17H2,1-3H3.

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

4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-cyclopropyl-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one has a molecular weight of 561.05 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]-4-cyclopropyl-4-hydroxy-1-(8-methoxyquinolin-6-yl)butan-1-one is sourced from PubChem (CID 149308450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).