methyl 4-[[(Z)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate

C28H24ClN3O5 — CID 126262485

About methyl 4-[[(Z)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate

methyl 4-[[(Z)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 126262485) has the molecular formula C28H24ClN3O5 and a molecular weight of 517.97 g/mol. Its IUPAC name is methyl 4-[[(Z)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(Z)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
• PubChem CID: 126262485
• Molecular Formula: C28H24ClN3O5
• Molecular Weight: 517.97 g/mol
• Exact Mass: 517.14
• IUPAC Name: methyl 4-[[(Z)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)/C(C#N)=C\c2cc(Cl)ccc2OCC(=O)Nc2ccc(C)c(C)c2)cc1
• InChI: InChI=1S/C28H24ClN3O5/c1-17-4-8-24(12-18(17)2)31-26(33)16-37-25-11-7-22(29)14-20(25)13-21(15-30)27(34)32-23-9-5-19(6-10-23)28(35)36-3/h4-14H,16H2,1-3H3,(H,31,33)(H,32,34)/b21-13-
• InChIKey: NMZBXJSMMUISOZ-BKUYFWCQSA-N
• XLogP: 5.31
• 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	517.97
LogP ≤ 5	5.31
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-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate?

The IUPAC name of methyl 4-[[(Z)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate (CID 126262485) is methyl 4-[[(Z)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[(Z)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate?

The canonical SMILES for methyl 4-[[(Z)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C(C#N)=C\c2cc(Cl)ccc2OCC(=O)Nc2ccc(C)c(C)c2)cc1.

What is the InChIKey of methyl 4-[[(Z)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate?

The InChIKey is NMZBXJSMMUISOZ-BKUYFWCQSA-N. The full InChI is InChI=1S/C28H24ClN3O5/c1-17-4-8-24(12-18(17)2)31-26(33)16-37-25-11-7-22(29)14-20(25)13-21(15-30)27(34)32-23-9-5-19(6-10-23)28(35)36-3/h4-14H,16H2,1-3H3,(H,31,33)(H,32,34)/b21-13-.

What are the key properties of methyl 4-[[(Z)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate?

methyl 4-[[(Z)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 517.97 g/mol, XLogP of 5.31, 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-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 126262485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).