4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one

C28H30FNO5 — CID 158611792

About 4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one

4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one (PubChem CID 158611792) has the molecular formula C28H30FNO5 and a molecular weight of 479.55 g/mol. Its IUPAC name is 4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one.

Molecular Properties

• Compound Name: 4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one
• PubChem CID: 158611792
• Molecular Formula: C28H30FNO5
• Molecular Weight: 479.55 g/mol
• Exact Mass: 479.21
• IUPAC Name: 4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one
• SMILES: COc1ccc(C(O)(CCC(=O)c2ccc(OCCO)cc2)C2CC2)nc1-c1ccc(F)c(C)c1
• InChI: InChI=1S/C28H30FNO5/c1-18-17-20(5-10-23(18)29)27-25(34-2)11-12-26(30-27)28(33,21-6-7-21)14-13-24(32)19-3-8-22(9-4-19)35-16-15-31/h3-5,8-12,17,21,31,33H,6-7,13-16H2,1-2H3
• InChIKey: UJMKUYUCXTUKJM-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 88.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.55
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one?

The IUPAC name of 4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one (CID 158611792) is 4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one.

What is the SMILES notation for 4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one?

The canonical SMILES for 4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one is COc1ccc(C(O)(CCC(=O)c2ccc(OCCO)cc2)C2CC2)nc1-c1ccc(F)c(C)c1.

What is the InChIKey of 4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one?

The InChIKey is UJMKUYUCXTUKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO5/c1-18-17-20(5-10-23(18)29)27-25(34-2)11-12-26(30-27)28(33,21-6-7-21)14-13-24(32)19-3-8-22(9-4-19)35-16-15-31/h3-5,8-12,17,21,31,33H,6-7,13-16H2,1-2H3.

What are the key properties of 4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one?

4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one has a molecular weight of 479.55 g/mol, XLogP of 4.84, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one is sourced from PubChem (CID 158611792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).