methyl 4-[[(Z)-2-cyano-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate

C25H16F3N3O6 — CID 126098958

About methyl 4-[[(Z)-2-cyano-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate

methyl 4-[[(Z)-2-cyano-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate (PubChem CID 126098958) has the molecular formula C25H16F3N3O6 and a molecular weight of 511.41 g/mol. Its IUPAC name is methyl 4-[[(Z)-2-cyano-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(Z)-2-cyano-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate
• PubChem CID: 126098958
• Molecular Formula: C25H16F3N3O6
• Molecular Weight: 511.41 g/mol
• Exact Mass: 511.10
• IUPAC Name: methyl 4-[[(Z)-2-cyano-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)/C(C#N)=C\c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C25H16F3N3O6/c1-36-24(33)16-5-8-19(9-6-16)30-23(32)17(14-29)11-15-3-2-4-20(12-15)37-22-10-7-18(25(26,27)28)13-21(22)31(34)35/h2-13H,1H3,(H,30,32)/b17-11-
• InChIKey: XGMOXWSPPAHMNX-BOPFTXTBSA-N
• XLogP: 5.74
• TPSA: 131.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.41
LogP ≤ 5	5.74
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-[[(Z)-2-cyano-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate?

The IUPAC name of methyl 4-[[(Z)-2-cyano-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate (CID 126098958) is methyl 4-[[(Z)-2-cyano-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate.

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

The canonical SMILES for methyl 4-[[(Z)-2-cyano-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C(C#N)=C\c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)cc1.

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

The InChIKey is XGMOXWSPPAHMNX-BOPFTXTBSA-N. The full InChI is InChI=1S/C25H16F3N3O6/c1-36-24(33)16-5-8-19(9-6-16)30-23(32)17(14-29)11-15-3-2-4-20(12-15)37-22-10-7-18(25(26,27)28)13-21(22)31(34)35/h2-13H,1H3,(H,30,32)/b17-11-.

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

methyl 4-[[(Z)-2-cyano-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate has a molecular weight of 511.41 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(Z)-2-cyano-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 126098958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).