(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide

C20H16ClN3O3 — CID 9353212

About (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide

(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide (PubChem CID 9353212) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
• PubChem CID: 9353212
• Molecular Formula: C20H16ClN3O3
• Molecular Weight: 381.82 g/mol
• Exact Mass: 381.09
• IUPAC Name: (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
• SMILES: COc1cc(Cl)c(C)cc1NC(=O)/C(C#N)=C/c1ccc(OCC#N)cc1
• InChI: InChI=1S/C20H16ClN3O3/c1-13-9-18(19(26-2)11-17(13)21)24-20(25)15(12-23)10-14-3-5-16(6-4-14)27-8-7-22/h3-6,9-11H,8H2,1-2H3,(H,24,25)/b15-10+
• InChIKey: JJKGPAYMZSBJSB-XNTDXEJSSA-N
• XLogP: 4.11
• TPSA: 95.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.82
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide (CID 9353212) is (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide is COc1cc(Cl)c(C)cc1NC(=O)/C(C#N)=C/c1ccc(OCC#N)cc1.

What is the InChIKey of (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide?

The InChIKey is JJKGPAYMZSBJSB-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-13-9-18(19(26-2)11-17(13)21)24-20(25)15(12-23)10-14-3-5-16(6-4-14)27-8-7-22/h3-6,9-11H,8H2,1-2H3,(H,24,25)/b15-10+.

What are the key properties of (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide?

(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide has a molecular weight of 381.82 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 9353212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).