4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(methylamino)pentan-1-one

C27H30ClFN2O6 — CID 146703194

About 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(methylamino)pentan-1-one

4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(methylamino)pentan-1-one (PubChem CID 146703194) has the molecular formula C27H30ClFN2O6 and a molecular weight of 533.00 g/mol. Its IUPAC name is 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(methylamino)pentan-1-one.

Molecular Properties

• Compound Name: 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(methylamino)pentan-1-one
• PubChem CID: 146703194
• Molecular Formula: C27H30ClFN2O6
• Molecular Weight: 533.00 g/mol
• Exact Mass: 532.18
• IUPAC Name: 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(methylamino)pentan-1-one
• SMILES: CNCC(O)(CCC(=O)c1ccc(OCCO)c(OC)c1)c1ccc(OC)c(-c2ccc(F)c(Cl)c2)n1
• InChI: InChI=1S/C27H30ClFN2O6/c1-30-16-27(34,11-10-21(33)17-5-7-22(37-13-12-32)24(15-17)36-3)25-9-8-23(35-2)26(31-25)18-4-6-20(29)19(28)14-18/h4-9,14-15,30,32,34H,10-13,16H2,1-3H3
• InChIKey: QWPHLHNVPPCRAF-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 110.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.00
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(methylamino)pentan-1-one (CID 146703194) is 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(methylamino)pentan-1-one.

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

The canonical SMILES for 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(methylamino)pentan-1-one is CNCC(O)(CCC(=O)c1ccc(OCCO)c(OC)c1)c1ccc(OC)c(-c2ccc(F)c(Cl)c2)n1.

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

The InChIKey is QWPHLHNVPPCRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN2O6/c1-30-16-27(34,11-10-21(33)17-5-7-22(37-13-12-32)24(15-17)36-3)25-9-8-23(35-2)26(31-25)18-4-6-20(29)19(28)14-18/h4-9,14-15,30,32,34H,10-13,16H2,1-3H3.

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

4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(methylamino)pentan-1-one has a molecular weight of 533.00 g/mol, XLogP of 4.00, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-(methylamino)pentan-1-one is sourced from PubChem (CID 146703194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).