4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenol;2-methyloxirane;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;propane

C45H64O7 — CID 142097785

About 4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenol;2-methyloxirane;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;propane

4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenol;2-methyloxirane;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;propane (PubChem CID 142097785) has the molecular formula C45H64O7 and a molecular weight of 717.00 g/mol. Its IUPAC name is 4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenol;2-methyloxirane;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;propane.

Molecular Properties

• Compound Name: 4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenol;2-methyloxirane;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;propane
• PubChem CID: 142097785
• Molecular Formula: C45H64O7
• Molecular Weight: 717.00 g/mol
• Exact Mass: 716.47
• IUPAC Name: 4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenol;2-methyloxirane;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;propane
• SMILES: CC(C)(c1ccc(O)cc1)c1ccc(OCC2CO2)cc1.CC(O)COc1ccc(C(C)(C)c2ccc(O)cc2)cc1.CC1CO1.CCC.CCC
• InChI: InChI=1S/C18H20O3.C18H22O3.C3H6O.2C3H8/c1-18(2,13-3-7-15(19)8-4-13)14-5-9-16(10-6-14)20-11-17-12-21-17;1-13(19)12-21-17-10-6-15(7-11-17)18(2,3)14-4-8-16(20)9-5-14;1-3-2-4-3;2*1-3-2/h3-10,17,19H,11-12H2,1-2H3;4-11,13,19-20H,12H2,1-3H3;3H,2H2,1H3;2*3H2,1-2H3
• InChIKey: PDZVJAHFOYTRDM-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.00
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	3
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 4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenol;2-methyloxirane;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;propane?

The IUPAC name of 4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenol;2-methyloxirane;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;propane (CID 142097785) is 4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenol;2-methyloxirane;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;propane.

What is the SMILES notation for 4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenol;2-methyloxirane;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;propane?

The canonical SMILES for 4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenol;2-methyloxirane;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;propane is CC(C)(c1ccc(O)cc1)c1ccc(OCC2CO2)cc1.CC(O)COc1ccc(C(C)(C)c2ccc(O)cc2)cc1.CC1CO1.CCC.CCC.

What is the InChIKey of 4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenol;2-methyloxirane;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;propane?

The InChIKey is PDZVJAHFOYTRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3.C18H22O3.C3H6O.2C3H8/c1-18(2,13-3-7-15(19)8-4-13)14-5-9-16(10-6-14)20-11-17-12-21-17;1-13(19)12-21-17-10-6-15(7-11-17)18(2,3)14-4-8-16(20)9-5-14;1-3-2-4-3;2*1-3-2/h3-10,17,19H,11-12H2,1-2H3;4-11,13,19-20H,12H2,1-3H3;3H,2H2,1H3;2*3H2,1-2H3.

What are the key properties of 4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenol;2-methyloxirane;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;propane?

4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenol;2-methyloxirane;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;propane has a molecular weight of 717.00 g/mol, XLogP of 10.21, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenol;2-methyloxirane;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;propane is sourced from PubChem (CID 142097785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).