(Z)-3-(3-nitrophenyl)-N-[4-[[4-[[(Z)-3-(3-nitrophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide

C31H36N4O6 — CID 99060409

About (Z)-3-(3-nitrophenyl)-N-[4-[[4-[[(Z)-3-(3-nitrophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide

(Z)-3-(3-nitrophenyl)-N-[4-[[4-[[(Z)-3-(3-nitrophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide (PubChem CID 99060409) has the molecular formula C31H36N4O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is (Z)-3-(3-nitrophenyl)-N-[4-[[4-[[(Z)-3-(3-nitrophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-(3-nitrophenyl)-N-[4-[[4-[[(Z)-3-(3-nitrophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide
• PubChem CID: 99060409
• Molecular Formula: C31H36N4O6
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.26
• IUPAC Name: (Z)-3-(3-nitrophenyl)-N-[4-[[4-[[(Z)-3-(3-nitrophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide
• SMILES: O=C(/C=C\c1cccc([N+](=O)[O-])c1)NC1CCC(CC2CCC(NC(=O)/C=C\c3cccc([N+](=O)[O-])c3)CC2)CC1
• InChI: InChI=1S/C31H36N4O6/c36-30(17-11-22-3-1-5-28(20-22)34(38)39)32-26-13-7-24(8-14-26)19-25-9-15-27(16-10-25)33-31(37)18-12-23-4-2-6-29(21-23)35(40)41/h1-6,11-12,17-18,20-21,24-27H,7-10,13-16,19H2,(H,32,36)(H,33,37)/b17-11-,18-12-
• InChIKey: BQNMUGQSJSSPJH-WHYMJUELSA-N
• XLogP: 5.97
• TPSA: 144.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-nitrophenyl)-N-[4-[[4-[[(Z)-3-(3-nitrophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide?

The IUPAC name of (Z)-3-(3-nitrophenyl)-N-[4-[[4-[[(Z)-3-(3-nitrophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide (CID 99060409) is (Z)-3-(3-nitrophenyl)-N-[4-[[4-[[(Z)-3-(3-nitrophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide.

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

The canonical SMILES for (Z)-3-(3-nitrophenyl)-N-[4-[[4-[[(Z)-3-(3-nitrophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide is O=C(/C=C\c1cccc([N+](=O)[O-])c1)NC1CCC(CC2CCC(NC(=O)/C=C\c3cccc([N+](=O)[O-])c3)CC2)CC1.

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

The InChIKey is BQNMUGQSJSSPJH-WHYMJUELSA-N. The full InChI is InChI=1S/C31H36N4O6/c36-30(17-11-22-3-1-5-28(20-22)34(38)39)32-26-13-7-24(8-14-26)19-25-9-15-27(16-10-25)33-31(37)18-12-23-4-2-6-29(21-23)35(40)41/h1-6,11-12,17-18,20-21,24-27H,7-10,13-16,19H2,(H,32,36)(H,33,37)/b17-11-,18-12-.

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

(Z)-3-(3-nitrophenyl)-N-[4-[[4-[[(Z)-3-(3-nitrophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide has a molecular weight of 560.65 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(3-nitrophenyl)-N-[4-[[4-[[(Z)-3-(3-nitrophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 99060409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).