3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide

C26H20Cl4N2O2 — CID 3261410

About 3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide

3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide (PubChem CID 3261410) has the molecular formula C26H20Cl4N2O2 and a molecular weight of 534.27 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
• PubChem CID: 3261410
• Molecular Formula: C26H20Cl4N2O2
• Molecular Weight: 534.27 g/mol
• Exact Mass: 532.03
• IUPAC Name: 3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(Cl)c(Cl)c1)NCc1cccc(CNC(=O)C=Cc2ccc(Cl)c(Cl)c2)c1
• InChI: InChI=1S/C26H20Cl4N2O2/c27-21-8-4-17(13-23(21)29)6-10-25(33)31-15-19-2-1-3-20(12-19)16-32-26(34)11-7-18-5-9-22(28)24(30)14-18/h1-14H,15-16H2,(H,31,33)(H,32,34)
• InChIKey: GGLCMOBMEPEQTE-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.27
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide?

The IUPAC name of 3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide (CID 3261410) is 3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide.

What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide?

The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide is O=C(C=Cc1ccc(Cl)c(Cl)c1)NCc1cccc(CNC(=O)C=Cc2ccc(Cl)c(Cl)c2)c1.

What is the InChIKey of 3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide?

The InChIKey is GGLCMOBMEPEQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl4N2O2/c27-21-8-4-17(13-23(21)29)6-10-25(33)31-15-19-2-1-3-20(12-19)16-32-26(34)11-7-18-5-9-22(28)24(30)14-18/h1-14H,15-16H2,(H,31,33)(H,32,34).

What are the key properties of 3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide?

3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide has a molecular weight of 534.27 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 3261410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).