(E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide

C31H34Cl4N2O2 — CID 6082811

About (E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide

(E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide (PubChem CID 6082811) has the molecular formula C31H34Cl4N2O2 and a molecular weight of 608.44 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide
• PubChem CID: 6082811
• Molecular Formula: C31H34Cl4N2O2
• Molecular Weight: 608.44 g/mol
• Exact Mass: 606.14
• IUPAC Name: (E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(Cl)cc1Cl)NC1CCC(CC2CCC(NC(=O)/C=C/c3ccc(Cl)cc3Cl)CC2)CC1
• InChI: InChI=1S/C31H34Cl4N2O2/c32-24-9-5-22(28(34)18-24)7-15-30(38)36-26-11-1-20(2-12-26)17-21-3-13-27(14-4-21)37-31(39)16-8-23-6-10-25(33)19-29(23)35/h5-10,15-16,18-21,26-27H,1-4,11-14,17H2,(H,36,38)(H,37,39)/b15-7+,16-8+
• InChIKey: ZLBGLEVKXBZHHY-BGPOSVGRSA-N
• XLogP: 8.77
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.44
LogP ≤ 5	8.77
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 (E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide?

The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide (CID 6082811) is (E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide?

The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1Cl)NC1CCC(CC2CCC(NC(=O)/C=C/c3ccc(Cl)cc3Cl)CC2)CC1.

What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide?

The InChIKey is ZLBGLEVKXBZHHY-BGPOSVGRSA-N. The full InChI is InChI=1S/C31H34Cl4N2O2/c32-24-9-5-22(28(34)18-24)7-15-30(38)36-26-11-1-20(2-12-26)17-21-3-13-27(14-4-21)37-31(39)16-8-23-6-10-25(33)19-29(23)35/h5-10,15-16,18-21,26-27H,1-4,11-14,17H2,(H,36,38)(H,37,39)/b15-7+,16-8+.

What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide?

(E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide has a molecular weight of 608.44 g/mol, XLogP of 8.77, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 6082811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).