1-[5-[4-ethoxy-2-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one

C32H39FN2O4 — CID 58190225

About 1-[5-[4-ethoxy-2-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one

1-[5-[4-ethoxy-2-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one (PubChem CID 58190225) has the molecular formula C32H39FN2O4 and a molecular weight of 534.67 g/mol. Its IUPAC name is 1-[5-[4-ethoxy-2-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one.

Molecular Properties

• Compound Name: 1-[5-[4-ethoxy-2-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one
• PubChem CID: 58190225
• Molecular Formula: C32H39FN2O4
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.29
• IUPAC Name: 1-[5-[4-ethoxy-2-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one
• SMILES: CCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(OCC(C)C)c3)nc2)c(CN2CCOCC2)c1
• InChI: InChI=1S/C32H39FN2O4/c1-4-38-30-9-10-32(26(17-30)21-35-11-13-37-14-12-35)25-6-7-28(34-20-25)19-29(36)8-5-24-15-27(33)18-31(16-24)39-22-23(2)3/h6-7,9-10,15-18,20,23H,4-5,8,11-14,19,21-22H2,1-3H3
• InChIKey: HPQDSZOOXCUBTB-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-ethoxy-2-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?

The IUPAC name of 1-[5-[4-ethoxy-2-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one (CID 58190225) is 1-[5-[4-ethoxy-2-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one.

What is the SMILES notation for 1-[5-[4-ethoxy-2-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?

The canonical SMILES for 1-[5-[4-ethoxy-2-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one is CCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(OCC(C)C)c3)nc2)c(CN2CCOCC2)c1.

What is the InChIKey of 1-[5-[4-ethoxy-2-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?

The InChIKey is HPQDSZOOXCUBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN2O4/c1-4-38-30-9-10-32(26(17-30)21-35-11-13-37-14-12-35)25-6-7-28(34-20-25)19-29(36)8-5-24-15-27(33)18-31(16-24)39-22-23(2)3/h6-7,9-10,15-18,20,23H,4-5,8,11-14,19,21-22H2,1-3H3.

What are the key properties of 1-[5-[4-ethoxy-2-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?

1-[5-[4-ethoxy-2-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one has a molecular weight of 534.67 g/mol, XLogP of 5.90, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-ethoxy-2-(morpholin-4-ylmethyl)phenyl]-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one is sourced from PubChem (CID 58190225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).