1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[3-chloro-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione

C32H28Cl2FNO6 — CID 161287346

About 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[3-chloro-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione

1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[3-chloro-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione (PubChem CID 161287346) has the molecular formula C32H28Cl2FNO6 and a molecular weight of 612.48 g/mol. Its IUPAC name is 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[3-chloro-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[3-chloro-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione
• PubChem CID: 161287346
• Molecular Formula: C32H28Cl2FNO6
• Molecular Weight: 612.48 g/mol
• Exact Mass: 611.13
• IUPAC Name: 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[3-chloro-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione
• SMILES: COc1ccc(COCCOc2ccc(C(=O)CCC(=O)c3ccc(OC)c(-c4ccc(F)c(Cl)c4)n3)cc2Cl)cc1
• InChI: InChI=1S/C32H28Cl2FNO6/c1-39-23-7-3-20(4-8-23)19-41-15-16-42-30-13-6-21(17-25(30)34)28(37)11-12-29(38)27-10-14-31(40-2)32(36-27)22-5-9-26(35)24(33)18-22/h3-10,13-14,17-18H,11-12,15-16,19H2,1-2H3
• InChIKey: CRRMIQBAUNKFDK-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 83.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.48
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[3-chloro-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione?

The IUPAC name of 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[3-chloro-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione (CID 161287346) is 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[3-chloro-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione.

What is the SMILES notation for 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[3-chloro-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione?

The canonical SMILES for 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[3-chloro-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione is COc1ccc(COCCOc2ccc(C(=O)CCC(=O)c3ccc(OC)c(-c4ccc(F)c(Cl)c4)n3)cc2Cl)cc1.

What is the InChIKey of 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[3-chloro-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione?

The InChIKey is CRRMIQBAUNKFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2FNO6/c1-39-23-7-3-20(4-8-23)19-41-15-16-42-30-13-6-21(17-25(30)34)28(37)11-12-29(38)27-10-14-31(40-2)32(36-27)22-5-9-26(35)24(33)18-22/h3-10,13-14,17-18H,11-12,15-16,19H2,1-2H3.

What are the key properties of 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[3-chloro-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione?

1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[3-chloro-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione has a molecular weight of 612.48 g/mol, XLogP of 7.65, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[3-chloro-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione is sourced from PubChem (CID 161287346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).