(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide

C26H19F3IN3O5 — CID 126086013

About (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide

(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide (PubChem CID 126086013) has the molecular formula C26H19F3IN3O5 and a molecular weight of 637.35 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
• PubChem CID: 126086013
• Molecular Formula: C26H19F3IN3O5
• Molecular Weight: 637.35 g/mol
• Exact Mass: 637.03
• IUPAC Name: (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
• SMILES: COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H19F3IN3O5/c1-14-5-4-6-20(15(14)2)32-25(34)17(13-31)9-16-10-19(30)24(23(11-16)37-3)38-22-8-7-18(26(27,28)29)12-21(22)33(35)36/h4-12H,1-3H3,(H,32,34)/b17-9+
• InChIKey: LNRYLVPDTPIQPB-RQZCQDPDSA-N
• XLogP: 7.18
• TPSA: 114.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.35
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide (CID 126086013) is (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

What is the InChIKey of (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide?

The InChIKey is LNRYLVPDTPIQPB-RQZCQDPDSA-N. The full InChI is InChI=1S/C26H19F3IN3O5/c1-14-5-4-6-20(15(14)2)32-25(34)17(13-31)9-16-10-19(30)24(23(11-16)37-3)38-22-8-7-18(26(27,28)29)12-21(22)33(35)36/h4-12H,1-3H3,(H,32,34)/b17-9+.

What are the key properties of (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide?

(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide has a molecular weight of 637.35 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126086013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).