1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane

C41H50O7 — CID 159135741

About 1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane

1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane (PubChem CID 159135741) has the molecular formula C41H50O7 and a molecular weight of 654.84 g/mol. Its IUPAC name is 1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane
• PubChem CID: 159135741
• Molecular Formula: C41H50O7
• Molecular Weight: 654.84 g/mol
• Exact Mass: 654.36
• IUPAC Name: 1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane
• SMILES: CC(C)(C)c1ccc(OCC(O)COc2ccc(C(C)(C)c3ccc(OCC4CO4)cc3)cc2)cc1.Cc1ccc(OCC2CO2)cc1
• InChI: InChI=1S/C31H38O5.C10H12O2/c1-30(2,3)22-6-12-26(13-7-22)33-18-25(32)19-34-27-14-8-23(9-15-27)31(4,5)24-10-16-28(17-11-24)35-20-29-21-36-29;1-8-2-4-9(5-3-8)11-6-10-7-12-10/h6-17,25,29,32H,18-21H2,1-5H3;2-5,10H,6-7H2,1H3
• InChIKey: KHLUTJAMRPZZKG-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 82.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.84
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane?

The IUPAC name of 1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane (CID 159135741) is 1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane.

What is the SMILES notation for 1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane?

The canonical SMILES for 1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane is CC(C)(C)c1ccc(OCC(O)COc2ccc(C(C)(C)c3ccc(OCC4CO4)cc3)cc2)cc1.Cc1ccc(OCC2CO2)cc1.

What is the InChIKey of 1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane?

The InChIKey is KHLUTJAMRPZZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O5.C10H12O2/c1-30(2,3)22-6-12-26(13-7-22)33-18-25(32)19-34-27-14-8-23(9-15-27)31(4,5)24-10-16-28(17-11-24)35-20-29-21-36-29;1-8-2-4-9(5-3-8)11-6-10-7-12-10/h6-17,25,29,32H,18-21H2,1-5H3;2-5,10H,6-7H2,1H3.

What are the key properties of 1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane?

1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane has a molecular weight of 654.84 g/mol, XLogP of 7.68, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane is sourced from PubChem (CID 159135741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).