[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

C24H22Cl2N2O4 — CID 19211827

About [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 19211827) has the molecular formula C24H22Cl2N2O4 and a molecular weight of 473.36 g/mol. Its IUPAC name is [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
• PubChem CID: 19211827
• Molecular Formula: C24H22Cl2N2O4
• Molecular Weight: 473.36 g/mol
• Exact Mass: 472.10
• IUPAC Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
• SMILES: CCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)/C=C/c2ccc(Cl)cc2Cl)c(OC)c1
• InChI: InChI=1S/C24H22Cl2N2O4/c1-3-4-11-28-24(30)18(15-27)12-16-5-9-21(22(13-16)31-2)32-23(29)10-7-17-6-8-19(25)14-20(17)26/h5-10,12-14H,3-4,11H2,1-2H3,(H,28,30)/b10-7+,18-12+
• InChIKey: SYZDDFYINBFONU-WKZRCPIQSA-N
• XLogP: 5.44
• TPSA: 88.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.36
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?

The IUPAC name of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 19211827) is [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

What is the SMILES notation for [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?

The canonical SMILES for [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is CCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)/C=C/c2ccc(Cl)cc2Cl)c(OC)c1.

What is the InChIKey of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?

The InChIKey is SYZDDFYINBFONU-WKZRCPIQSA-N. The full InChI is InChI=1S/C24H22Cl2N2O4/c1-3-4-11-28-24(30)18(15-27)12-16-5-9-21(22(13-16)31-2)32-23(29)10-7-17-6-8-19(25)14-20(17)26/h5-10,12-14H,3-4,11H2,1-2H3,(H,28,30)/b10-7+,18-12+.

What are the key properties of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?

[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 473.36 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 19211827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).