methyl 4-[[(E)-2-cyano-3-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate

C25H14Cl2F3N3O6 — CID 126087493

About methyl 4-[[(E)-2-cyano-3-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate

methyl 4-[[(E)-2-cyano-3-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate (PubChem CID 126087493) has the molecular formula C25H14Cl2F3N3O6 and a molecular weight of 580.30 g/mol. Its IUPAC name is methyl 4-[[(E)-2-cyano-3-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(E)-2-cyano-3-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate
• PubChem CID: 126087493
• Molecular Formula: C25H14Cl2F3N3O6
• Molecular Weight: 580.30 g/mol
• Exact Mass: 579.02
• IUPAC Name: methyl 4-[[(E)-2-cyano-3-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)cc1
• InChI: InChI=1S/C25H14Cl2F3N3O6/c1-38-24(35)14-2-5-17(6-3-14)32-23(34)15(12-31)8-13-9-18(26)22(19(27)10-13)39-21-7-4-16(25(28,29)30)11-20(21)33(36)37/h2-11H,1H3,(H,32,34)/b15-8+
• InChIKey: GIIGKNJDMGYOCV-OVCLIPMQSA-N
• XLogP: 7.04
• TPSA: 131.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.30
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-2-cyano-3-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate?

The IUPAC name of methyl 4-[[(E)-2-cyano-3-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate (CID 126087493) is methyl 4-[[(E)-2-cyano-3-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[(E)-2-cyano-3-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate?

The canonical SMILES for methyl 4-[[(E)-2-cyano-3-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)cc1.

What is the InChIKey of methyl 4-[[(E)-2-cyano-3-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate?

The InChIKey is GIIGKNJDMGYOCV-OVCLIPMQSA-N. The full InChI is InChI=1S/C25H14Cl2F3N3O6/c1-38-24(35)14-2-5-17(6-3-14)32-23(34)15(12-31)8-13-9-18(26)22(19(27)10-13)39-21-7-4-16(25(28,29)30)11-20(21)33(36)37/h2-11H,1H3,(H,32,34)/b15-8+.

What are the key properties of methyl 4-[[(E)-2-cyano-3-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate?

methyl 4-[[(E)-2-cyano-3-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate has a molecular weight of 580.30 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(E)-2-cyano-3-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 126087493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).