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

C25H17Cl3N2O4 — CID 2350332

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

methyl 2-[[(E)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate (PubChem CID 2350332) has the molecular formula C25H17Cl3N2O4 and a molecular weight of 515.78 g/mol. Its IUPAC name is methyl 2-[[(E)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[(E)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
• PubChem CID: 2350332
• Molecular Formula: C25H17Cl3N2O4
• Molecular Weight: 515.78 g/mol
• Exact Mass: 514.03
• IUPAC Name: methyl 2-[[(E)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)/C(C#N)=C/c1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1
• InChI: InChI=1S/C25H17Cl3N2O4/c1-33-25(32)18-7-3-5-9-22(18)30-24(31)17(13-29)10-15-11-20(27)23(21(28)12-15)34-14-16-6-2-4-8-19(16)26/h2-12H,14H2,1H3,(H,30,31)/b17-10+
• InChIKey: YXSLGGCIXOGEIO-LICLKQGHSA-N
• XLogP: 6.56
• 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	515.78
LogP ≤ 5	6.56
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 2-[[(E)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate?

The IUPAC name of methyl 2-[[(E)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate (CID 2350332) is methyl 2-[[(E)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate.

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

The canonical SMILES for methyl 2-[[(E)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)/C(C#N)=C/c1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1.

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

The InChIKey is YXSLGGCIXOGEIO-LICLKQGHSA-N. The full InChI is InChI=1S/C25H17Cl3N2O4/c1-33-25(32)18-7-3-5-9-22(18)30-24(31)17(13-29)10-15-11-20(27)23(21(28)12-15)34-14-16-6-2-4-8-19(16)26/h2-12H,14H2,1H3,(H,30,31)/b17-10+.

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

methyl 2-[[(E)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate has a molecular weight of 515.78 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(E)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2350332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).