2-[2-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-2-(3,4,5-trifluorophenyl)ethoxy]isoindole-1,3-dione

C33H24ClF3N4O5 — CID 161044372

About 2-[2-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-2-(3,4,5-trifluorophenyl)ethoxy]isoindole-1,3-dione

2-[2-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-2-(3,4,5-trifluorophenyl)ethoxy]isoindole-1,3-dione (PubChem CID 161044372) has the molecular formula C33H24ClF3N4O5 and a molecular weight of 649.03 g/mol. Its IUPAC name is 2-[2-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-2-(3,4,5-trifluorophenyl)ethoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-2-(3,4,5-trifluorophenyl)ethoxy]isoindole-1,3-dione
• PubChem CID: 161044372
• Molecular Formula: C33H24ClF3N4O5
• Molecular Weight: 649.03 g/mol
• Exact Mass: 648.14
• IUPAC Name: 2-[2-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-2-(3,4,5-trifluorophenyl)ethoxy]isoindole-1,3-dione
• SMILES: COc1cc(Cc2cc(Cl)cn(C(CON3C(=O)c4ccccc4C3=O)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C33H24ClF3N4O5/c1-18-14-39(17-38-18)27-8-7-19(10-29(27)45-2)9-21-11-22(34)15-40(31(21)42)28(20-12-25(35)30(37)26(36)13-20)16-46-41-32(43)23-5-3-4-6-24(23)33(41)44/h3-8,10-15,17,28H,9,16H2,1-2H3
• InChIKey: ACRHDNQWQYGAGH-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 95.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.03
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-2-(3,4,5-trifluorophenyl)ethoxy]isoindole-1,3-dione?

The IUPAC name of 2-[2-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-2-(3,4,5-trifluorophenyl)ethoxy]isoindole-1,3-dione (CID 161044372) is 2-[2-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-2-(3,4,5-trifluorophenyl)ethoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-2-(3,4,5-trifluorophenyl)ethoxy]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-2-(3,4,5-trifluorophenyl)ethoxy]isoindole-1,3-dione is COc1cc(Cc2cc(Cl)cn(C(CON3C(=O)c4ccccc4C3=O)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 2-[2-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-2-(3,4,5-trifluorophenyl)ethoxy]isoindole-1,3-dione?

The InChIKey is ACRHDNQWQYGAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClF3N4O5/c1-18-14-39(17-38-18)27-8-7-19(10-29(27)45-2)9-21-11-22(34)15-40(31(21)42)28(20-12-25(35)30(37)26(36)13-20)16-46-41-32(43)23-5-3-4-6-24(23)33(41)44/h3-8,10-15,17,28H,9,16H2,1-2H3.

What are the key properties of 2-[2-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-2-(3,4,5-trifluorophenyl)ethoxy]isoindole-1,3-dione?

2-[2-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-2-(3,4,5-trifluorophenyl)ethoxy]isoindole-1,3-dione has a molecular weight of 649.03 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-2-(3,4,5-trifluorophenyl)ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 161044372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).