4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(3-hydroxypropyl)-3-methoxyphenyl]butan-1-one

C29H31ClFNO5 — CID 158300254

About 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(3-hydroxypropyl)-3-methoxyphenyl]butan-1-one

4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(3-hydroxypropyl)-3-methoxyphenyl]butan-1-one (PubChem CID 158300254) has the molecular formula C29H31ClFNO5 and a molecular weight of 528.02 g/mol. Its IUPAC name is 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(3-hydroxypropyl)-3-methoxyphenyl]butan-1-one.

Molecular Properties

• Compound Name: 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(3-hydroxypropyl)-3-methoxyphenyl]butan-1-one
• PubChem CID: 158300254
• Molecular Formula: C29H31ClFNO5
• Molecular Weight: 528.02 g/mol
• Exact Mass: 527.19
• IUPAC Name: 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(3-hydroxypropyl)-3-methoxyphenyl]butan-1-one
• SMILES: COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)ccc1CCCO
• InChI: InChI=1S/C29H31ClFNO5/c1-36-25-11-12-27(32-28(25)20-7-10-23(31)22(30)16-20)29(35,21-8-9-21)14-13-24(34)19-6-5-18(4-3-15-33)26(17-19)37-2/h5-7,10-12,16-17,21,33,35H,3-4,8-9,13-15H2,1-2H3
• InChIKey: BPTFHTZJCPHLNG-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 88.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.02
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(3-hydroxypropyl)-3-methoxyphenyl]butan-1-one?

The IUPAC name of 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(3-hydroxypropyl)-3-methoxyphenyl]butan-1-one (CID 158300254) is 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(3-hydroxypropyl)-3-methoxyphenyl]butan-1-one.

What is the SMILES notation for 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(3-hydroxypropyl)-3-methoxyphenyl]butan-1-one?

The canonical SMILES for 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(3-hydroxypropyl)-3-methoxyphenyl]butan-1-one is COc1cc(C(=O)CCC(O)(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)ccc1CCCO.

What is the InChIKey of 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(3-hydroxypropyl)-3-methoxyphenyl]butan-1-one?

The InChIKey is BPTFHTZJCPHLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFNO5/c1-36-25-11-12-27(32-28(25)20-7-10-23(31)22(30)16-20)29(35,21-8-9-21)14-13-24(34)19-6-5-18(4-3-15-33)26(17-19)37-2/h5-7,10-12,16-17,21,33,35H,3-4,8-9,13-15H2,1-2H3.

What are the key properties of 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(3-hydroxypropyl)-3-methoxyphenyl]butan-1-one?

4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(3-hydroxypropyl)-3-methoxyphenyl]butan-1-one has a molecular weight of 528.02 g/mol, XLogP of 5.74, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(3-hydroxypropyl)-3-methoxyphenyl]butan-1-one is sourced from PubChem (CID 158300254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).