2-[1-[4-[7-(4-acetyloxyphenyl)-5-(4-hydroxyphenyl)octan-3-yl]phenoxy]ethoxy]ethyl 4-tert-butylcyclohexane-1-carboxylate

C43H58O7 — CID 18724486

About 2-[1-[4-[7-(4-acetyloxyphenyl)-5-(4-hydroxyphenyl)octan-3-yl]phenoxy]ethoxy]ethyl 4-tert-butylcyclohexane-1-carboxylate

2-[1-[4-[7-(4-acetyloxyphenyl)-5-(4-hydroxyphenyl)octan-3-yl]phenoxy]ethoxy]ethyl 4-tert-butylcyclohexane-1-carboxylate (PubChem CID 18724486) has the molecular formula C43H58O7 and a molecular weight of 686.93 g/mol. Its IUPAC name is 2-[1-[4-[7-(4-acetyloxyphenyl)-5-(4-hydroxyphenyl)octan-3-yl]phenoxy]ethoxy]ethyl 4-tert-butylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 2-[1-[4-[7-(4-acetyloxyphenyl)-5-(4-hydroxyphenyl)octan-3-yl]phenoxy]ethoxy]ethyl 4-tert-butylcyclohexane-1-carboxylate
• PubChem CID: 18724486
• Molecular Formula: C43H58O7
• Molecular Weight: 686.93 g/mol
• Exact Mass: 686.42
• IUPAC Name: 2-[1-[4-[7-(4-acetyloxyphenyl)-5-(4-hydroxyphenyl)octan-3-yl]phenoxy]ethoxy]ethyl 4-tert-butylcyclohexane-1-carboxylate
• SMILES: CCC(CC(CC(C)c1ccc(OC(C)=O)cc1)c1ccc(O)cc1)c1ccc(OC(C)OCCOC(=O)C2CCC(C(C)(C)C)CC2)cc1
• InChI: InChI=1S/C43H58O7/c1-8-32(28-37(35-11-19-39(45)20-12-35)27-29(2)33-13-21-40(22-14-33)49-30(3)44)34-15-23-41(24-16-34)50-31(4)47-25-26-48-42(46)36-9-17-38(18-10-36)43(5,6)7/h11-16,19-24,29,31-32,36-38,45H,8-10,17-18,25-28H2,1-7H3
• InChIKey: FZAVJCHYAPGNFZ-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.93
LogP ≤ 5	10.32
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[7-(4-acetyloxyphenyl)-5-(4-hydroxyphenyl)octan-3-yl]phenoxy]ethoxy]ethyl 4-tert-butylcyclohexane-1-carboxylate?

The IUPAC name of 2-[1-[4-[7-(4-acetyloxyphenyl)-5-(4-hydroxyphenyl)octan-3-yl]phenoxy]ethoxy]ethyl 4-tert-butylcyclohexane-1-carboxylate (CID 18724486) is 2-[1-[4-[7-(4-acetyloxyphenyl)-5-(4-hydroxyphenyl)octan-3-yl]phenoxy]ethoxy]ethyl 4-tert-butylcyclohexane-1-carboxylate.

What is the SMILES notation for 2-[1-[4-[7-(4-acetyloxyphenyl)-5-(4-hydroxyphenyl)octan-3-yl]phenoxy]ethoxy]ethyl 4-tert-butylcyclohexane-1-carboxylate?

The canonical SMILES for 2-[1-[4-[7-(4-acetyloxyphenyl)-5-(4-hydroxyphenyl)octan-3-yl]phenoxy]ethoxy]ethyl 4-tert-butylcyclohexane-1-carboxylate is CCC(CC(CC(C)c1ccc(OC(C)=O)cc1)c1ccc(O)cc1)c1ccc(OC(C)OCCOC(=O)C2CCC(C(C)(C)C)CC2)cc1.

What is the InChIKey of 2-[1-[4-[7-(4-acetyloxyphenyl)-5-(4-hydroxyphenyl)octan-3-yl]phenoxy]ethoxy]ethyl 4-tert-butylcyclohexane-1-carboxylate?

The InChIKey is FZAVJCHYAPGNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58O7/c1-8-32(28-37(35-11-19-39(45)20-12-35)27-29(2)33-13-21-40(22-14-33)49-30(3)44)34-15-23-41(24-16-34)50-31(4)47-25-26-48-42(46)36-9-17-38(18-10-36)43(5,6)7/h11-16,19-24,29,31-32,36-38,45H,8-10,17-18,25-28H2,1-7H3.

What are the key properties of 2-[1-[4-[7-(4-acetyloxyphenyl)-5-(4-hydroxyphenyl)octan-3-yl]phenoxy]ethoxy]ethyl 4-tert-butylcyclohexane-1-carboxylate?

2-[1-[4-[7-(4-acetyloxyphenyl)-5-(4-hydroxyphenyl)octan-3-yl]phenoxy]ethoxy]ethyl 4-tert-butylcyclohexane-1-carboxylate has a molecular weight of 686.93 g/mol, XLogP of 10.32, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[7-(4-acetyloxyphenyl)-5-(4-hydroxyphenyl)octan-3-yl]phenoxy]ethoxy]ethyl 4-tert-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 18724486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).