methyl 4-[[(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate

C27H22BrN3O6 — CID 126047149

About methyl 4-[[(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate

methyl 4-[[(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 126047149) has the molecular formula C27H22BrN3O6 and a molecular weight of 564.39 g/mol. Its IUPAC name is methyl 4-[[(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
• PubChem CID: 126047149
• Molecular Formula: C27H22BrN3O6
• Molecular Weight: 564.39 g/mol
• Exact Mass: 563.07
• IUPAC Name: methyl 4-[[(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OC)c2)cc1
• InChI: InChI=1S/C27H22BrN3O6/c1-35-23-14-17(13-22(28)25(23)37-16-24(32)30-20-6-4-3-5-7-20)12-19(15-29)26(33)31-21-10-8-18(9-11-21)27(34)36-2/h3-14H,16H2,1-2H3,(H,30,32)(H,31,33)/b19-12+
• InChIKey: HUYGMMFHQVQGOL-XDHOZWIPSA-N
• XLogP: 4.81
• TPSA: 126.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.39
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?

The IUPAC name of methyl 4-[[(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate (CID 126047149) is methyl 4-[[(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?

The canonical SMILES for methyl 4-[[(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OC)c2)cc1.

What is the InChIKey of methyl 4-[[(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?

The InChIKey is HUYGMMFHQVQGOL-XDHOZWIPSA-N. The full InChI is InChI=1S/C27H22BrN3O6/c1-35-23-14-17(13-22(28)25(23)37-16-24(32)30-20-6-4-3-5-7-20)12-19(15-29)26(33)31-21-10-8-18(9-11-21)27(34)36-2/h3-14H,16H2,1-2H3,(H,30,32)(H,31,33)/b19-12+.

What are the key properties of methyl 4-[[(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?

methyl 4-[[(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 564.39 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 126047149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).