methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]prop-2-enoyl]amino]benzoate

C30H29N3O6 — CID 126267594

About methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]prop-2-enoyl]amino]benzoate

methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]prop-2-enoyl]amino]benzoate (PubChem CID 126267594) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]prop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]prop-2-enoyl]amino]benzoate
• PubChem CID: 126267594
• Molecular Formula: C30H29N3O6
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.21
• IUPAC Name: methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]prop-2-enoyl]amino]benzoate
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(C(=O)OC)cc2)ccc1OCC(=O)Nc1cccc(C)c1C
• InChI: InChI=1S/C30H29N3O6/c1-5-38-27-16-21(9-14-26(27)39-18-28(34)33-25-8-6-7-19(2)20(25)3)15-23(17-31)29(35)32-24-12-10-22(11-13-24)30(36)37-4/h6-16H,5,18H2,1-4H3,(H,32,35)(H,33,34)/b23-15-
• InChIKey: BNHZHWCSLHDGQG-HAHDFKILSA-N
• XLogP: 5.05
• TPSA: 126.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	5.05
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-[[(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]prop-2-enoyl]amino]benzoate?

The IUPAC name of methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]prop-2-enoyl]amino]benzoate (CID 126267594) is methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]prop-2-enoyl]amino]benzoate.

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

The canonical SMILES for methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]prop-2-enoyl]amino]benzoate is CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(C(=O)OC)cc2)ccc1OCC(=O)Nc1cccc(C)c1C.

What is the InChIKey of methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]prop-2-enoyl]amino]benzoate?

The InChIKey is BNHZHWCSLHDGQG-HAHDFKILSA-N. The full InChI is InChI=1S/C30H29N3O6/c1-5-38-27-16-21(9-14-26(27)39-18-28(34)33-25-8-6-7-19(2)20(25)3)15-23(17-31)29(35)32-24-12-10-22(11-13-24)30(36)37-4/h6-16H,5,18H2,1-4H3,(H,32,35)(H,33,34)/b23-15-.

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

methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]prop-2-enoyl]amino]benzoate has a molecular weight of 527.58 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 126267594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).