methyl 4-[[(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate

C27H20Cl3N3O5 — CID 126264847

About methyl 4-[[(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate

methyl 4-[[(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate (PubChem CID 126264847) has the molecular formula C27H20Cl3N3O5 and a molecular weight of 572.83 g/mol. Its IUPAC name is methyl 4-[[(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
• PubChem CID: 126264847
• Molecular Formula: C27H20Cl3N3O5
• Molecular Weight: 572.83 g/mol
• Exact Mass: 571.05
• IUPAC Name: methyl 4-[[(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)/C(C#N)=C\c2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1
• InChI: InChI=1S/C27H20Cl3N3O5/c1-15-3-6-20(12-21(15)28)32-24(34)14-38-25-22(29)10-16(11-23(25)30)9-18(13-31)26(35)33-19-7-4-17(5-8-19)27(36)37-2/h3-12H,14H2,1-2H3,(H,32,34)(H,33,35)/b18-9-
• InChIKey: YQHOPUKKRWTYLN-NVMNQCDNSA-N
• XLogP: 6.30
• TPSA: 117.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.83
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate?

The IUPAC name of methyl 4-[[(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate (CID 126264847) is methyl 4-[[(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate?

The canonical SMILES for methyl 4-[[(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C(C#N)=C\c2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)cc1.

What is the InChIKey of methyl 4-[[(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate?

The InChIKey is YQHOPUKKRWTYLN-NVMNQCDNSA-N. The full InChI is InChI=1S/C27H20Cl3N3O5/c1-15-3-6-20(12-21(15)28)32-24(34)14-38-25-22(29)10-16(11-23(25)30)9-18(13-31)26(35)33-19-7-4-17(5-8-19)27(36)37-2/h3-12H,14H2,1-2H3,(H,32,34)(H,33,35)/b18-9-.

What are the key properties of methyl 4-[[(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate?

methyl 4-[[(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate has a molecular weight of 572.83 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 126264847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).