4-[4-[4-[4-(2-methylprop-2-enoyloxy)-2-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]butyl 2-(methoxymethyl)prop-2-enoate

C42H52O6 — CID 146668143

About 4-[4-[4-[4-(2-methylprop-2-enoyloxy)-2-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]butyl 2-(methoxymethyl)prop-2-enoate

4-[4-[4-[4-(2-methylprop-2-enoyloxy)-2-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]butyl 2-(methoxymethyl)prop-2-enoate (PubChem CID 146668143) has the molecular formula C42H52O6 and a molecular weight of 652.87 g/mol. Its IUPAC name is 4-[4-[4-[4-(2-methylprop-2-enoyloxy)-2-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]butyl 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: 4-[4-[4-[4-(2-methylprop-2-enoyloxy)-2-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]butyl 2-(methoxymethyl)prop-2-enoate
• PubChem CID: 146668143
• Molecular Formula: C42H52O6
• Molecular Weight: 652.87 g/mol
• Exact Mass: 652.38
• IUPAC Name: 4-[4-[4-[4-(2-methylprop-2-enoyloxy)-2-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]butyl 2-(methoxymethyl)prop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OCCCCOC(=O)C(=C)COC)cc3)cc2)c(C2CCC(CCCCC)CC2)c1
• InChI: InChI=1S/C42H52O6/c1-6-7-8-11-32-12-14-36(15-13-32)40-28-38(48-41(43)30(2)3)24-25-39(40)35-18-16-33(17-19-35)34-20-22-37(23-21-34)46-26-9-10-27-47-42(44)31(4)29-45-5/h16-25,28,32,36H,2,4,6-15,26-27,29H2,1,3,5H3
• InChIKey: YCNBRSUPDNBNHU-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.87
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[4-(2-methylprop-2-enoyloxy)-2-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]butyl 2-(methoxymethyl)prop-2-enoate?

The IUPAC name of 4-[4-[4-[4-(2-methylprop-2-enoyloxy)-2-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]butyl 2-(methoxymethyl)prop-2-enoate (CID 146668143) is 4-[4-[4-[4-(2-methylprop-2-enoyloxy)-2-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]butyl 2-(methoxymethyl)prop-2-enoate.

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

The canonical SMILES for 4-[4-[4-[4-(2-methylprop-2-enoyloxy)-2-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]butyl 2-(methoxymethyl)prop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OCCCCOC(=O)C(=C)COC)cc3)cc2)c(C2CCC(CCCCC)CC2)c1.

What is the InChIKey of 4-[4-[4-[4-(2-methylprop-2-enoyloxy)-2-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]butyl 2-(methoxymethyl)prop-2-enoate?

The InChIKey is YCNBRSUPDNBNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52O6/c1-6-7-8-11-32-12-14-36(15-13-32)40-28-38(48-41(43)30(2)3)24-25-39(40)35-18-16-33(17-19-35)34-20-22-37(23-21-34)46-26-9-10-27-47-42(44)31(4)29-45-5/h16-25,28,32,36H,2,4,6-15,26-27,29H2,1,3,5H3.

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

4-[4-[4-[4-(2-methylprop-2-enoyloxy)-2-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]butyl 2-(methoxymethyl)prop-2-enoate has a molecular weight of 652.87 g/mol, XLogP of 10.26, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-(2-methylprop-2-enoyloxy)-2-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]butyl 2-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 146668143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).