ethyl (E)-3-[2-amino-4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]phenyl]prop-2-enoate

C33H28F3N3O4 — CID 143195239

About ethyl (E)-3-[2-amino-4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]phenyl]prop-2-enoate

ethyl (E)-3-[2-amino-4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]phenyl]prop-2-enoate (PubChem CID 143195239) has the molecular formula C33H28F3N3O4 and a molecular weight of 587.60 g/mol. Its IUPAC name is ethyl (E)-3-[2-amino-4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[2-amino-4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]phenyl]prop-2-enoate
• PubChem CID: 143195239
• Molecular Formula: C33H28F3N3O4
• Molecular Weight: 587.60 g/mol
• Exact Mass: 587.20
• IUPAC Name: ethyl (E)-3-[2-amino-4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]phenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1ccc(Oc2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(C)cc3C)cc2)cc1N
• InChI: InChI=1S/C33H28F3N3O4/c1-4-42-31(40)14-10-22-7-13-26(16-29(22)38)43-25-11-8-23(9-12-25)30-17-28(33(34,35)36)27(18-37)32(41)39(30)19-24-6-5-20(2)15-21(24)3/h5-17H,4,19,38H2,1-3H3/b14-10+
• InChIKey: TTYXAVZFAJBNHR-GXDHUFHOSA-N
• XLogP: 7.02
• TPSA: 107.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.60
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-amino-4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]phenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[2-amino-4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]phenyl]prop-2-enoate (CID 143195239) is ethyl (E)-3-[2-amino-4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[2-amino-4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]phenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[2-amino-4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(Oc2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(C)cc3C)cc2)cc1N.

What is the InChIKey of ethyl (E)-3-[2-amino-4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]phenyl]prop-2-enoate?

The InChIKey is TTYXAVZFAJBNHR-GXDHUFHOSA-N. The full InChI is InChI=1S/C33H28F3N3O4/c1-4-42-31(40)14-10-22-7-13-26(16-29(22)38)43-25-11-8-23(9-12-25)30-17-28(33(34,35)36)27(18-37)32(41)39(30)19-24-6-5-20(2)15-21(24)3/h5-17H,4,19,38H2,1-3H3/b14-10+.

What are the key properties of ethyl (E)-3-[2-amino-4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]phenyl]prop-2-enoate?

ethyl (E)-3-[2-amino-4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]phenyl]prop-2-enoate has a molecular weight of 587.60 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[2-amino-4-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 143195239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).