4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one

C32H35ClFNO6 — CID 146868046

About 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one

4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one (PubChem CID 146868046) has the molecular formula C32H35ClFNO6 and a molecular weight of 584.08 g/mol. Its IUPAC name is 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one.

Molecular Properties

• Compound Name: 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one
• PubChem CID: 146868046
• Molecular Formula: C32H35ClFNO6
• Molecular Weight: 584.08 g/mol
• Exact Mass: 583.21
• IUPAC Name: 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one
• SMILES: COc1cc(C(=O)CCC(O)(c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCCC3(C)C)C2CC2)ccc1OCCO
• InChI: InChI=1S/C32H35ClFNO6/c1-31(2)12-14-41-30-22(31)18-28(35-29(30)20-4-8-24(34)23(33)16-20)32(38,21-6-7-21)11-10-25(37)19-5-9-26(40-15-13-36)27(17-19)39-3/h4-5,8-9,16-18,21,36,38H,6-7,10-15H2,1-3H3
• InChIKey: SMSNBXLMQANBFC-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 98.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.08
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one?

The IUPAC name of 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one (CID 146868046) is 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one.

What is the SMILES notation for 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one?

The canonical SMILES for 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one is COc1cc(C(=O)CCC(O)(c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCCC3(C)C)C2CC2)ccc1OCCO.

What is the InChIKey of 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one?

The InChIKey is SMSNBXLMQANBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFNO6/c1-31(2)12-14-41-30-22(31)18-28(35-29(30)20-4-8-24(34)23(33)16-20)32(38,21-6-7-21)11-10-25(37)19-5-9-26(40-15-13-36)27(17-19)39-3/h4-5,8-9,16-18,21,36,38H,6-7,10-15H2,1-3H3.

What are the key properties of 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one?

4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one has a molecular weight of 584.08 g/mol, XLogP of 6.24, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one is sourced from PubChem (CID 146868046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).