[4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate

C40H48O7 — CID 146668165

About [4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate

[4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 146668165) has the molecular formula C40H48O7 and a molecular weight of 640.82 g/mol. Its IUPAC name is [4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 146668165
• Molecular Formula: C40H48O7
• Molecular Weight: 640.82 g/mol
• Exact Mass: 640.34
• IUPAC Name: [4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(COC)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)CO)cc3)cc2)c(C2CCC(CCCCC)CC2)c1
• InChI: InChI=1S/C40H48O7/c1-5-6-7-8-30-9-11-34(12-10-30)38-25-36(45-23-24-46-39(42)29(3)27-44-4)21-22-37(38)33-15-13-31(14-16-33)32-17-19-35(20-18-32)47-40(43)28(2)26-41/h13-22,25,30,34,41H,2-3,5-12,23-24,26-27H2,1,4H3
• InChIKey: MCOGENVUZIRNOJ-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.82
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate (CID 146668165) is [4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate is C=C(COC)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)CO)cc3)cc2)c(C2CCC(CCCCC)CC2)c1.

What is the InChIKey of [4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is MCOGENVUZIRNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48O7/c1-5-6-7-8-30-9-11-34(12-10-30)38-25-36(45-23-24-46-39(42)29(3)27-44-4)21-22-37(38)33-15-13-31(14-16-33)32-17-19-35(20-18-32)47-40(43)28(2)26-41/h13-22,25,30,34,41H,2-3,5-12,23-24,26-27H2,1,4H3.

What are the key properties of [4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?

[4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 640.82 g/mol, XLogP of 8.45, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 146668165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).