(E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C24H15Cl2F3N2O2 — CID 126045003

About (E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126045003) has the molecular formula C24H15Cl2F3N2O2 and a molecular weight of 491.30 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 126045003
• Molecular Formula: C24H15Cl2F3N2O2
• Molecular Weight: 491.30 g/mol
• Exact Mass: 490.05
• IUPAC Name: (E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: N#C/C(=C\c1cc(Cl)cc(Cl)c1OCc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H15Cl2F3N2O2/c25-19-10-16(22(21(26)12-19)33-14-15-5-2-1-3-6-15)9-17(13-30)23(32)31-20-8-4-7-18(11-20)24(27,28)29/h1-12H,14H2,(H,31,32)/b17-9+
• InChIKey: AAGDFHVYQXMHHP-RQZCQDPDSA-N
• XLogP: 7.14
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.30
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 126045003) is (E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C\c1cc(Cl)cc(Cl)c1OCc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of (E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is AAGDFHVYQXMHHP-RQZCQDPDSA-N. The full InChI is InChI=1S/C24H15Cl2F3N2O2/c25-19-10-16(22(21(26)12-19)33-14-15-5-2-1-3-6-15)9-17(13-30)23(32)31-20-8-4-7-18(11-20)24(27,28)29/h1-12H,14H2,(H,31,32)/b17-9+.

What are the key properties of (E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 491.30 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126045003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).