[2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate

C39H44N2O7 — CID 167166410

About [2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate

[2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate (PubChem CID 167166410) has the molecular formula C39H44N2O7 and a molecular weight of 652.79 g/mol. Its IUPAC name is [2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate
• PubChem CID: 167166410
• Molecular Formula: C39H44N2O7
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.31
• IUPAC Name: [2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate
• SMILES: [H]/N=C/c1cc(-c2ccc(OC(=O)C3CCC(C(=O)Cc4ccc(OCCCCCCOC(=O)C=C)cc4)CC3)c(/C=N/[H])c2)ccc1OC
• InChI: InChI=1S/C39H44N2O7/c1-3-38(43)47-21-7-5-4-6-20-46-34-16-8-27(9-17-34)22-35(42)28-10-12-29(13-11-28)39(44)48-37-19-15-31(24-33(37)26-41)30-14-18-36(45-2)32(23-30)25-40/h3,8-9,14-19,23-26,28-29,40-41H,1,4-7,10-13,20-22H2,2H3/b40-25+,41-26+
• InChIKey: NEYSHTHNYVRVCL-QHTJZBTGSA-N
• XLogP: 7.55
• TPSA: 135.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 [2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate?

The IUPAC name of [2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate (CID 167166410) is [2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate?

The canonical SMILES for [2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate is [H]/N=C/c1cc(-c2ccc(OC(=O)C3CCC(C(=O)Cc4ccc(OCCCCCCOC(=O)C=C)cc4)CC3)c(/C=N/[H])c2)ccc1OC.

What is the InChIKey of [2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate?

The InChIKey is NEYSHTHNYVRVCL-QHTJZBTGSA-N. The full InChI is InChI=1S/C39H44N2O7/c1-3-38(43)47-21-7-5-4-6-20-46-34-16-8-27(9-17-34)22-35(42)28-10-12-29(13-11-28)39(44)48-37-19-15-31(24-33(37)26-41)30-14-18-36(45-2)32(23-30)25-40/h3,8-9,14-19,23-26,28-29,40-41H,1,4-7,10-13,20-22H2,2H3/b40-25+,41-26+.

What are the key properties of [2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate?

[2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate has a molecular weight of 652.79 g/mol, XLogP of 7.55, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 167166410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).