2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide

C25H19Cl2N3O3 — CID 27114950

About 2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide

2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide (PubChem CID 27114950) has the molecular formula C25H19Cl2N3O3 and a molecular weight of 480.35 g/mol. Its IUPAC name is 2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide
• PubChem CID: 27114950
• Molecular Formula: C25H19Cl2N3O3
• Molecular Weight: 480.35 g/mol
• Exact Mass: 479.08
• IUPAC Name: 2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide
• SMILES: COc1cc(Cl)c(C)cc1NC(=O)/C(C#N)=C/c1cccc(NC(=O)c2ccccc2Cl)c1
• InChI: InChI=1S/C25H19Cl2N3O3/c1-15-10-22(23(33-2)13-21(15)27)30-24(31)17(14-28)11-16-6-5-7-18(12-16)29-25(32)19-8-3-4-9-20(19)26/h3-13H,1-2H3,(H,29,32)(H,30,31)/b17-11+
• InChIKey: UHUVLQWABHNMOL-GZTJUZNOSA-N
• XLogP: 6.11
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.35
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide?

The IUPAC name of 2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide (CID 27114950) is 2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide.

What is the SMILES notation for 2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide?

The canonical SMILES for 2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide is COc1cc(Cl)c(C)cc1NC(=O)/C(C#N)=C/c1cccc(NC(=O)c2ccccc2Cl)c1.

What is the InChIKey of 2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide?

The InChIKey is UHUVLQWABHNMOL-GZTJUZNOSA-N. The full InChI is InChI=1S/C25H19Cl2N3O3/c1-15-10-22(23(33-2)13-21(15)27)30-24(31)17(14-28)11-16-6-5-7-18(12-16)29-25(32)19-8-3-4-9-20(19)26/h3-13H,1-2H3,(H,29,32)(H,30,31)/b17-11+.

What are the key properties of 2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide?

2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide has a molecular weight of 480.35 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide is sourced from PubChem (CID 27114950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).