(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide

C23H13Cl4IN2O2 — CID 124602577

About (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide

(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide (PubChem CID 124602577) has the molecular formula C23H13Cl4IN2O2 and a molecular weight of 618.09 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide
• PubChem CID: 124602577
• Molecular Formula: C23H13Cl4IN2O2
• Molecular Weight: 618.09 g/mol
• Exact Mass: 615.88
• IUPAC Name: (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide
• SMILES: N#C/C(=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(I)c1)C(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C23H13Cl4IN2O2/c24-16-6-4-14(9-18(16)26)12-32-21-7-5-13(10-19(21)28)8-15(11-29)23(31)30-20-3-1-2-17(25)22(20)27/h1-10H,12H2,(H,30,31)/b15-8-
• InChIKey: JJNDEFSCNGBONF-NVNXTCNLSA-N
• XLogP: 8.03
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.09
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide (CID 124602577) is (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide is N#C/C(=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(I)c1)C(=O)Nc1cccc(Cl)c1Cl.

What is the InChIKey of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide?

The InChIKey is JJNDEFSCNGBONF-NVNXTCNLSA-N. The full InChI is InChI=1S/C23H13Cl4IN2O2/c24-16-6-4-14(9-18(16)26)12-32-21-7-5-13(10-19(21)28)8-15(11-29)23(31)30-20-3-1-2-17(25)22(20)27/h1-10H,12H2,(H,30,31)/b15-8-.

What are the key properties of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide?

(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide has a molecular weight of 618.09 g/mol, XLogP of 8.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide is sourced from PubChem (CID 124602577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).