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

C28H24ClN3O6 — CID 126259281

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

methyl 4-[[(Z)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 126259281) has the molecular formula C28H24ClN3O6 and a molecular weight of 533.97 g/mol. Its IUPAC name is methyl 4-[[(Z)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(Z)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
• PubChem CID: 126259281
• Molecular Formula: C28H24ClN3O6
• Molecular Weight: 533.97 g/mol
• Exact Mass: 533.14
• IUPAC Name: methyl 4-[[(Z)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)/C(C#N)=C\c2cc(Cl)c(OCC(=O)Nc3ccccc3C)c(OC)c2)cc1
• InChI: InChI=1S/C28H24ClN3O6/c1-17-6-4-5-7-23(17)32-25(33)16-38-26-22(29)13-18(14-24(26)36-2)12-20(15-30)27(34)31-21-10-8-19(9-11-21)28(35)37-3/h4-14H,16H2,1-3H3,(H,31,34)(H,32,33)/b20-12-
• InChIKey: VVEKDWWEWFRXIZ-NDENLUEZSA-N
• XLogP: 5.01
• TPSA: 126.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.97
LogP ≤ 5	5.01
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)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate?

The IUPAC name of methyl 4-[[(Z)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate (CID 126259281) is methyl 4-[[(Z)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate.

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

The canonical SMILES for methyl 4-[[(Z)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C(C#N)=C\c2cc(Cl)c(OCC(=O)Nc3ccccc3C)c(OC)c2)cc1.

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

The InChIKey is VVEKDWWEWFRXIZ-NDENLUEZSA-N. The full InChI is InChI=1S/C28H24ClN3O6/c1-17-6-4-5-7-23(17)32-25(33)16-38-26-22(29)13-18(14-24(26)36-2)12-20(15-30)27(34)31-21-10-8-19(9-11-21)28(35)37-3/h4-14H,16H2,1-3H3,(H,31,34)(H,32,33)/b20-12-.

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

methyl 4-[[(Z)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 533.97 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(Z)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 126259281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).