2-[2-(2,3-dichlorophenyl)-6-[2-[[7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]methylideneamino]-1-phenylethyl]-3-fluoro-4-pyridinyl]propan-2-ol

C32H27Cl2F3N3O2+ — CID 169265017

About 2-[2-(2,3-dichlorophenyl)-6-[2-[[7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]methylideneamino]-1-phenylethyl]-3-fluoro-4-pyridinyl]propan-2-ol

2-[2-(2,3-dichlorophenyl)-6-[2-[[7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]methylideneamino]-1-phenylethyl]-3-fluoro-4-pyridinyl]propan-2-ol (PubChem CID 169265017) has the molecular formula C32H27Cl2F3N3O2+ and a molecular weight of 613.49 g/mol. Its IUPAC name is 2-[2-(2,3-dichlorophenyl)-6-[2-[[7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]methylideneamino]-1-phenylethyl]-3-fluoro-4-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-(2,3-dichlorophenyl)-6-[2-[[7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]methylideneamino]-1-phenylethyl]-3-fluoro-4-pyridinyl]propan-2-ol
• PubChem CID: 169265017
• Molecular Formula: C32H27Cl2F3N3O2+
• Molecular Weight: 613.49 g/mol
• Exact Mass: 612.14
• IUPAC Name: 2-[2-(2,3-dichlorophenyl)-6-[2-[[7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]methylideneamino]-1-phenylethyl]-3-fluoro-4-pyridinyl]propan-2-ol
• SMILES: COc1cc(/C=N/CC(c2ccccc2)c2cc(C(C)(C)O)c(F)c(-c3cccc(Cl)c3Cl)n2)cc2c1[N+](C(F)F)=C2
• InChI: InChI=1S/C32H27Cl2F3N3O2/c1-32(2,41)23-14-25(39-29(28(23)35)21-10-7-11-24(33)27(21)34)22(19-8-5-4-6-9-19)16-38-15-18-12-20-17-40(31(36)37)30(20)26(13-18)42-3/h4-15,17,22,31,41H,16H2,1-3H3/q+1/b38-15+
• InChIKey: OOXNLJWZBGRDIF-DVRIZHICSA-N
• XLogP: 7.98
• TPSA: 57.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.49
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dichlorophenyl)-6-[2-[[7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]methylideneamino]-1-phenylethyl]-3-fluoro-4-pyridinyl]propan-2-ol?

The IUPAC name of 2-[2-(2,3-dichlorophenyl)-6-[2-[[7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]methylideneamino]-1-phenylethyl]-3-fluoro-4-pyridinyl]propan-2-ol (CID 169265017) is 2-[2-(2,3-dichlorophenyl)-6-[2-[[7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]methylideneamino]-1-phenylethyl]-3-fluoro-4-pyridinyl]propan-2-ol.

What is the SMILES notation for 2-[2-(2,3-dichlorophenyl)-6-[2-[[7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]methylideneamino]-1-phenylethyl]-3-fluoro-4-pyridinyl]propan-2-ol?

The canonical SMILES for 2-[2-(2,3-dichlorophenyl)-6-[2-[[7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]methylideneamino]-1-phenylethyl]-3-fluoro-4-pyridinyl]propan-2-ol is COc1cc(/C=N/CC(c2ccccc2)c2cc(C(C)(C)O)c(F)c(-c3cccc(Cl)c3Cl)n2)cc2c1[N+](C(F)F)=C2.

What is the InChIKey of 2-[2-(2,3-dichlorophenyl)-6-[2-[[7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]methylideneamino]-1-phenylethyl]-3-fluoro-4-pyridinyl]propan-2-ol?

The InChIKey is OOXNLJWZBGRDIF-DVRIZHICSA-N. The full InChI is InChI=1S/C32H27Cl2F3N3O2/c1-32(2,41)23-14-25(39-29(28(23)35)21-10-7-11-24(33)27(21)34)22(19-8-5-4-6-9-19)16-38-15-18-12-20-17-40(31(36)37)30(20)26(13-18)42-3/h4-15,17,22,31,41H,16H2,1-3H3/q+1/b38-15+.

What are the key properties of 2-[2-(2,3-dichlorophenyl)-6-[2-[[7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]methylideneamino]-1-phenylethyl]-3-fluoro-4-pyridinyl]propan-2-ol?

2-[2-(2,3-dichlorophenyl)-6-[2-[[7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]methylideneamino]-1-phenylethyl]-3-fluoro-4-pyridinyl]propan-2-ol has a molecular weight of 613.49 g/mol, XLogP of 7.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,3-dichlorophenyl)-6-[2-[[7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]methylideneamino]-1-phenylethyl]-3-fluoro-4-pyridinyl]propan-2-ol is sourced from PubChem (CID 169265017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).