[4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate

C41H57NO4 — CID 134246376

About [4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate

[4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate (PubChem CID 134246376) has the molecular formula C41H57NO4 and a molecular weight of 627.91 g/mol. Its IUPAC name is [4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate
• PubChem CID: 134246376
• Molecular Formula: C41H57NO4
• Molecular Weight: 627.91 g/mol
• Exact Mass: 627.43
• IUPAC Name: [4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate
• SMILES: C=C(C)C(=O)OCC(CCOC(=O)C(=C)CN)C1CCC(C2CCC(c3ccc(-c4ccc(CCCCC)cc4)cc3)CC2)CC1
• InChI: InChI=1S/C41H57NO4/c1-5-6-7-8-31-9-11-32(12-10-31)33-13-15-34(16-14-33)35-17-19-36(20-18-35)37-21-23-38(24-22-37)39(28-46-40(43)29(2)3)25-26-45-41(44)30(4)27-42/h9-16,35-39H,2,4-8,17-28,42H2,1,3H3
• InChIKey: TVBLZTUQKVRWLX-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 78.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.91
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate?

The IUPAC name of [4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate (CID 134246376) is [4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate.

What is the SMILES notation for [4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate?

The canonical SMILES for [4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate is C=C(C)C(=O)OCC(CCOC(=O)C(=C)CN)C1CCC(C2CCC(c3ccc(-c4ccc(CCCCC)cc4)cc3)CC2)CC1.

What is the InChIKey of [4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate?

The InChIKey is TVBLZTUQKVRWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57NO4/c1-5-6-7-8-31-9-11-32(12-10-31)33-13-15-34(16-14-33)35-17-19-36(20-18-35)37-21-23-38(24-22-37)39(28-46-40(43)29(2)3)25-26-45-41(44)30(4)27-42/h9-16,35-39H,2,4-8,17-28,42H2,1,3H3.

What are the key properties of [4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate?

[4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate has a molecular weight of 627.91 g/mol, XLogP of 9.35, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate is sourced from PubChem (CID 134246376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).