[4-[2-[4-(4-ethyl-2-methoxyphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate

C41H40O7 — CID 68637472

About [4-[2-[4-(4-ethyl-2-methoxyphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate

[4-[2-[4-(4-ethyl-2-methoxyphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate (PubChem CID 68637472) has the molecular formula C41H40O7 and a molecular weight of 644.76 g/mol. Its IUPAC name is [4-[2-[4-(4-ethyl-2-methoxyphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate.

Molecular Properties

• Compound Name: [4-[2-[4-(4-ethyl-2-methoxyphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate
• PubChem CID: 68637472
• Molecular Formula: C41H40O7
• Molecular Weight: 644.76 g/mol
• Exact Mass: 644.28
• IUPAC Name: [4-[2-[4-(4-ethyl-2-methoxyphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate
• SMILES: CCc1ccc(OC(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)Oc4ccc(C(C)(C)c5ccccc5)cc4)cc3)cc2)c(OC)c1
• InChI: InChI=1S/C41H40O7/c1-7-28-13-26-36(37(27-28)44-6)48-39(43)47-35-24-18-32(19-25-35)41(4,5)31-16-22-34(23-17-31)46-38(42)45-33-20-14-30(15-21-33)40(2,3)29-11-9-8-10-12-29/h8-27H,7H2,1-6H3
• InChIKey: MZUXYRSWHDWTBM-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.76
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-ethyl-2-methoxyphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate?

The IUPAC name of [4-[2-[4-(4-ethyl-2-methoxyphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate (CID 68637472) is [4-[2-[4-(4-ethyl-2-methoxyphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate.

What is the SMILES notation for [4-[2-[4-(4-ethyl-2-methoxyphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate?

The canonical SMILES for [4-[2-[4-(4-ethyl-2-methoxyphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate is CCc1ccc(OC(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)Oc4ccc(C(C)(C)c5ccccc5)cc4)cc3)cc2)c(OC)c1.

What is the InChIKey of [4-[2-[4-(4-ethyl-2-methoxyphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate?

The InChIKey is MZUXYRSWHDWTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40O7/c1-7-28-13-26-36(37(27-28)44-6)48-39(43)47-35-24-18-32(19-25-35)41(4,5)31-16-22-34(23-17-31)46-38(42)45-33-20-14-30(15-21-33)40(2,3)29-11-9-8-10-12-29/h8-27H,7H2,1-6H3.

What are the key properties of [4-[2-[4-(4-ethyl-2-methoxyphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate?

[4-[2-[4-(4-ethyl-2-methoxyphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate has a molecular weight of 644.76 g/mol, XLogP of 10.06, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-(4-ethyl-2-methoxyphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate is sourced from PubChem (CID 68637472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).