methyl 4-[[(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate

C29H27N3O7 — CID 126383416

About methyl 4-[[(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate

methyl 4-[[(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate (PubChem CID 126383416) has the molecular formula C29H27N3O7 and a molecular weight of 529.55 g/mol. Its IUPAC name is methyl 4-[[(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
• PubChem CID: 126383416
• Molecular Formula: C29H27N3O7
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.18
• IUPAC Name: methyl 4-[[(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(C(=O)OC)cc2)ccc1OCC(=O)Nc1ccc(OC)cc1
• InChI: InChI=1S/C29H27N3O7/c1-4-38-26-16-19(5-14-25(26)39-18-27(33)31-22-10-12-24(36-2)13-11-22)15-21(17-30)28(34)32-23-8-6-20(7-9-23)29(35)37-3/h5-16H,4,18H2,1-3H3,(H,31,33)(H,32,34)/b21-15-
• InChIKey: SFDZNJOUGMHBTA-QNGOZBTKSA-N
• XLogP: 4.44
• TPSA: 135.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate?

The IUPAC name of methyl 4-[[(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate (CID 126383416) is methyl 4-[[(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate.

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

The canonical SMILES for methyl 4-[[(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate is CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(C(=O)OC)cc2)ccc1OCC(=O)Nc1ccc(OC)cc1.

What is the InChIKey of methyl 4-[[(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate?

The InChIKey is SFDZNJOUGMHBTA-QNGOZBTKSA-N. The full InChI is InChI=1S/C29H27N3O7/c1-4-38-26-16-19(5-14-25(26)39-18-27(33)31-22-10-12-24(36-2)13-11-22)15-21(17-30)28(34)32-23-8-6-20(7-9-23)29(35)37-3/h5-16H,4,18H2,1-3H3,(H,31,33)(H,32,34)/b21-15-.

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

methyl 4-[[(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate has a molecular weight of 529.55 g/mol, XLogP of 4.44, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 126383416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).