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

C27H21Br2N3O5 — CID 126265201

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

methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate (PubChem CID 126265201) has the molecular formula C27H21Br2N3O5 and a molecular weight of 627.29 g/mol. Its IUPAC name is methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
• PubChem CID: 126265201
• Molecular Formula: C27H21Br2N3O5
• Molecular Weight: 627.29 g/mol
• Exact Mass: 624.98
• IUPAC Name: methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)/C(C#N)=C\c2cc(Br)cc(Br)c2OCC(=O)Nc2ccc(C)cc2)cc1
• InChI: InChI=1S/C27H21Br2N3O5/c1-16-3-7-21(8-4-16)31-24(33)15-37-25-18(12-20(28)13-23(25)29)11-19(14-30)26(34)32-22-9-5-17(6-10-22)27(35)36-2/h3-13H,15H2,1-2H3,(H,31,33)(H,32,34)/b19-11-
• InChIKey: XCPHTCVKMJVZDO-ODLFYWEKSA-N
• XLogP: 5.87
• TPSA: 117.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.29
LogP ≤ 5	5.87
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-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate?

The IUPAC name of methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate (CID 126265201) is methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate.

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

The canonical SMILES for methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C(C#N)=C\c2cc(Br)cc(Br)c2OCC(=O)Nc2ccc(C)cc2)cc1.

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

The InChIKey is XCPHTCVKMJVZDO-ODLFYWEKSA-N. The full InChI is InChI=1S/C27H21Br2N3O5/c1-16-3-7-21(8-4-16)31-24(33)15-37-25-18(12-20(28)13-23(25)29)11-19(14-30)26(34)32-22-9-5-17(6-10-22)27(35)36-2/h3-13H,15H2,1-2H3,(H,31,33)(H,32,34)/b19-11-.

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

methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate has a molecular weight of 627.29 g/mol, XLogP of 5.87, 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-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 126265201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).