N-[4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-7-ethenyl-1-prop-2-enylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C34H20ClF5N4O4 — CID 170435293

About N-[4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-7-ethenyl-1-prop-2-enylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-7-ethenyl-1-prop-2-enylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170435293) has the molecular formula C34H20ClF5N4O4 and a molecular weight of 679.00 g/mol. Its IUPAC name is N-[4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-7-ethenyl-1-prop-2-enylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-7-ethenyl-1-prop-2-enylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 170435293
• Molecular Formula: C34H20ClF5N4O4
• Molecular Weight: 679.00 g/mol
• Exact Mass: 678.11
• IUPAC Name: N-[4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-7-ethenyl-1-prop-2-enylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: C=CCn1nc(N2C(=O)c3ccccc3C2=O)c2c(Oc3cc(F)ccc3Cl)c(NC(=O)c3cc(F)cc(C(F)(F)F)c3)cc(C=C)c21
• InChI: InChI=1S/C34H20ClF5N4O4/c1-3-11-43-28-17(4-2)14-25(41-31(45)18-12-19(34(38,39)40)15-21(37)13-18)29(48-26-16-20(36)9-10-24(26)35)27(28)30(42-43)44-32(46)22-7-5-6-8-23(22)33(44)47/h3-10,12-16H,1-2,11H2,(H,41,45)
• InChIKey: WURLOMKJPHCRHE-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.00
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-7-ethenyl-1-prop-2-enylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-7-ethenyl-1-prop-2-enylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170435293) is N-[4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-7-ethenyl-1-prop-2-enylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-7-ethenyl-1-prop-2-enylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-7-ethenyl-1-prop-2-enylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is C=CCn1nc(N2C(=O)c3ccccc3C2=O)c2c(Oc3cc(F)ccc3Cl)c(NC(=O)c3cc(F)cc(C(F)(F)F)c3)cc(C=C)c21.

What is the InChIKey of N-[4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-7-ethenyl-1-prop-2-enylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is WURLOMKJPHCRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20ClF5N4O4/c1-3-11-43-28-17(4-2)14-25(41-31(45)18-12-19(34(38,39)40)15-21(37)13-18)29(48-26-16-20(36)9-10-24(26)35)27(28)30(42-43)44-32(46)22-7-5-6-8-23(22)33(44)47/h3-10,12-16H,1-2,11H2,(H,41,45).

What are the key properties of N-[4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-7-ethenyl-1-prop-2-enylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-7-ethenyl-1-prop-2-enylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 679.00 g/mol, XLogP of 8.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-7-ethenyl-1-prop-2-enylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170435293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).