methyl 4-[[(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate

C25H17Br2FN2O4 — CID 126052714

About methyl 4-[[(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate

methyl 4-[[(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate (PubChem CID 126052714) has the molecular formula C25H17Br2FN2O4 and a molecular weight of 588.23 g/mol. Its IUPAC name is methyl 4-[[(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
• PubChem CID: 126052714
• Molecular Formula: C25H17Br2FN2O4
• Molecular Weight: 588.23 g/mol
• Exact Mass: 585.95
• IUPAC Name: methyl 4-[[(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)/C(C#N)=C/c2cc(Br)cc(Br)c2OCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C25H17Br2FN2O4/c1-33-25(32)16-4-8-21(9-5-16)30-24(31)18(13-29)10-17-11-19(26)12-22(27)23(17)34-14-15-2-6-20(28)7-3-15/h2-12H,14H2,1H3,(H,30,31)/b18-10+
• InChIKey: JXBUVSMWVFIKQY-VCHYOVAHSA-N
• XLogP: 6.26
• TPSA: 88.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.23
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 methyl 4-[[(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate?

The IUPAC name of methyl 4-[[(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate (CID 126052714) is methyl 4-[[(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate?

The canonical SMILES for methyl 4-[[(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C(C#N)=C/c2cc(Br)cc(Br)c2OCc2ccc(F)cc2)cc1.

What is the InChIKey of methyl 4-[[(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate?

The InChIKey is JXBUVSMWVFIKQY-VCHYOVAHSA-N. The full InChI is InChI=1S/C25H17Br2FN2O4/c1-33-25(32)16-4-8-21(9-5-16)30-24(31)18(13-29)10-17-11-19(26)12-22(27)23(17)34-14-15-2-6-20(28)7-3-15/h2-12H,14H2,1H3,(H,30,31)/b18-10+.

What are the key properties of methyl 4-[[(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate?

methyl 4-[[(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate has a molecular weight of 588.23 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 126052714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).