methyl 4-[[(Z)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate

C28H24BrN3O5 — CID 126270751

About methyl 4-[[(Z)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate

methyl 4-[[(Z)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 126270751) has the molecular formula C28H24BrN3O5 and a molecular weight of 562.42 g/mol. Its IUPAC name is methyl 4-[[(Z)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(Z)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
• PubChem CID: 126270751
• Molecular Formula: C28H24BrN3O5
• Molecular Weight: 562.42 g/mol
• Exact Mass: 561.09
• IUPAC Name: methyl 4-[[(Z)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)/C(C#N)=C\c2ccc(OCC(=O)Nc3ccc(C)cc3C)c(Br)c2)cc1
• InChI: InChI=1S/C28H24BrN3O5/c1-17-4-10-24(18(2)12-17)32-26(33)16-37-25-11-5-19(14-23(25)29)13-21(15-30)27(34)31-22-8-6-20(7-9-22)28(35)36-3/h4-14H,16H2,1-3H3,(H,31,34)(H,32,33)/b21-13-
• InChIKey: LBMVXCCLHYWTAL-BKUYFWCQSA-N
• XLogP: 5.42
• 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	562.42
LogP ≤ 5	5.42
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)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate?

The IUPAC name of methyl 4-[[(Z)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate (CID 126270751) is methyl 4-[[(Z)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[(Z)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate?

The canonical SMILES for methyl 4-[[(Z)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C(C#N)=C\c2ccc(OCC(=O)Nc3ccc(C)cc3C)c(Br)c2)cc1.

What is the InChIKey of methyl 4-[[(Z)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate?

The InChIKey is LBMVXCCLHYWTAL-BKUYFWCQSA-N. The full InChI is InChI=1S/C28H24BrN3O5/c1-17-4-10-24(18(2)12-17)32-26(33)16-37-25-11-5-19(14-23(25)29)13-21(15-30)27(34)31-22-8-6-20(7-9-22)28(35)36-3/h4-14H,16H2,1-3H3,(H,31,34)(H,32,33)/b21-13-.

What are the key properties of methyl 4-[[(Z)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate?

methyl 4-[[(Z)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 562.42 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(Z)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 126270751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).