2-[[2-phenyl-4-[1,3,3-tris[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]propyl]phenoxy]methyl]oxirane

C63H56O8 — CID 54153079

IUPAC2-[[2-phenyl-4-[1,3,3-tris[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]propyl]phenoxy]methyl]oxirane
SMILESc1ccc(-c2cc(C(CC(c3ccc(OCC4CO4)c(-c4ccccc4)c3)c3ccc(OCC4CO4)c(-c4ccccc4)c3)c3ccc(OCC4CO4)c(-c4ccccc4)c3)ccc2OCC2CO2)cc1
InChIInChI=1S/C63H56O8/c1-5-13-42(14-6-1)56-29-46(21-25-60(56)68-38-50-34-64-50)54(47-22-26-61(69-39-51-35-65-51)57(30-47)43-15-7-2-8-16-43)33-55(48-23-27-62(70-40-52-36-66-52)58(31-48)44-17-9-3-10-18-44)49-24-28-63(71-41-53-37-67-53)59(32-49)45-19-11-4-12-20-45/h1-32,50-55H,33-41H2
InChIKeyOJCOLKLTJBCERE-UHFFFAOYSA-N
MW941.13 g/mol
LogP12.82
Rot. Bonds22

About 2-[[2-phenyl-4-[1,3,3-tris[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]propyl]phenoxy]methyl]oxirane

2-[[2-phenyl-4-[1,3,3-tris[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]propyl]phenoxy]methyl]oxirane (PubChem CID 54153079) has the molecular formula C63H56O8 and a molecular weight of 941.13 g/mol. Its IUPAC name is 2-[[2-phenyl-4-[1,3,3-tris[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]propyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2-phenyl-4-[1,3,3-tris[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]propyl]phenoxy]methyl]oxirane
PubChem CID54153079
Molecular FormulaC63H56O8
Molecular Weight941.13 g/mol
Exact Mass940.40
IUPAC Name2-[[2-phenyl-4-[1,3,3-tris[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]propyl]phenoxy]methyl]oxirane
SMILESc1ccc(-c2cc(C(CC(c3ccc(OCC4CO4)c(-c4ccccc4)c3)c3ccc(OCC4CO4)c(-c4ccccc4)c3)c3ccc(OCC4CO4)c(-c4ccccc4)c3)ccc2OCC2CO2)cc1
InChIInChI=1S/C63H56O8/c1-5-13-42(14-6-1)56-29-46(21-25-60(56)68-38-50-34-64-50)54(47-22-26-61(69-39-51-35-65-51)57(30-47)43-15-7-2-8-16-43)33-55(48-23-27-62(70-40-52-36-66-52)58(31-48)44-17-9-3-10-18-44)49-24-28-63(71-41-53-37-67-53)59(32-49)45-19-11-4-12-20-45/h1-32,50-55H,33-41H2
InChIKeyOJCOLKLTJBCERE-UHFFFAOYSA-N
XLogP12.82
TPSA87.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.13
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-phenyl-4-[1,3,3-tris[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]propyl]phenoxy]methyl]oxirane with MolForge

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Related Compounds

2-[[2,5-bis(oxiran-2-ylmethoxy)-4-phenylphenoxy]methyl]oxirane
CID 129094050
2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]-2-adamantyl]-2-phenylphenoxy]methyl]oxirane
CID 139766414
2-[[3-[1,3,3-tris[3-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane
CID 59217386
2-[[4-[1-[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]-9H-fluoren-2-yl]-2-phenylphenoxy]methyl]oxirane
CID 158524809
2-[[4-methyl-2-(3-methylphenyl)phenoxy]methyl]oxirane
CID 168860448
2-[[4-[4-[2-methyl-4-(oxiran-2-ylmethoxy)-5-phenylphenyl]phenyl]phenoxy]methyl]oxirane
CID 141265713
2-[12-(2-phenylphenoxy)dodecoxymethyl]oxirane
CID 175143054
2-[[2,4-bis(oxiran-2-ylmethoxy)-3-[2-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 129094170
1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
CID 90797707
2-[[2-[1-[2-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane
CID 23044383
(2R)-2-[(2-iodophenoxy)methyl]oxirane
CID 57462593
2-[[2-[1-[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
CID 22904212

Frequently Asked Questions

What is the IUPAC name of 2-[[2-phenyl-4-[1,3,3-tris[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]propyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2-phenyl-4-[1,3,3-tris[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]propyl]phenoxy]methyl]oxirane (CID 54153079) is 2-[[2-phenyl-4-[1,3,3-tris[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]propyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2-phenyl-4-[1,3,3-tris[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]propyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2-phenyl-4-[1,3,3-tris[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]propyl]phenoxy]methyl]oxirane is c1ccc(-c2cc(C(CC(c3ccc(OCC4CO4)c(-c4ccccc4)c3)c3ccc(OCC4CO4)c(-c4ccccc4)c3)c3ccc(OCC4CO4)c(-c4ccccc4)c3)ccc2OCC2CO2)cc1.
What is the InChIKey of 2-[[2-phenyl-4-[1,3,3-tris[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]propyl]phenoxy]methyl]oxirane?
The InChIKey is OJCOLKLTJBCERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H56O8/c1-5-13-42(14-6-1)56-29-46(21-25-60(56)68-38-50-34-64-50)54(47-22-26-61(69-39-51-35-65-51)57(30-47)43-15-7-2-8-16-43)33-55(48-23-27-62(70-40-52-36-66-52)58(31-48)44-17-9-3-10-18-44)49-24-28-63(71-41-53-37-67-53)59(32-49)45-19-11-4-12-20-45/h1-32,50-55H,33-41H2.
What are the key properties of 2-[[2-phenyl-4-[1,3,3-tris[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]propyl]phenoxy]methyl]oxirane?
2-[[2-phenyl-4-[1,3,3-tris[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]propyl]phenoxy]methyl]oxirane has a molecular weight of 941.13 g/mol, XLogP of 12.82, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-phenyl-4-[1,3,3-tris[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]propyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 54153079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).