2-[(2,3,4-tribenzylphenoxy)methyl]oxirane

C30H28O2 — CID 121267117

IUPAC2-[(2,3,4-tribenzylphenoxy)methyl]oxirane
SMILESc1ccc(Cc2ccc(OCC3CO3)c(Cc3ccccc3)c2Cc2ccccc2)cc1
InChIInChI=1S/C30H28O2/c1-4-10-23(11-5-1)18-26-16-17-30(32-22-27-21-31-27)29(20-25-14-8-3-9-15-25)28(26)19-24-12-6-2-7-13-24/h1-17,27H,18-22H2
InChIKeyITZABAAWPCMKGD-UHFFFAOYSA-N
MW420.55 g/mol
LogP6.24
Rot. Bonds9

About 2-[(2,3,4-tribenzylphenoxy)methyl]oxirane

2-[(2,3,4-tribenzylphenoxy)methyl]oxirane (PubChem CID 121267117) has the molecular formula C30H28O2 and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-[(2,3,4-tribenzylphenoxy)methyl]oxirane.

Molecular Properties

Compound Name2-[(2,3,4-tribenzylphenoxy)methyl]oxirane
PubChem CID121267117
Molecular FormulaC30H28O2
Molecular Weight420.55 g/mol
Exact Mass420.21
IUPAC Name2-[(2,3,4-tribenzylphenoxy)methyl]oxirane
SMILESc1ccc(Cc2ccc(OCC3CO3)c(Cc3ccccc3)c2Cc2ccccc2)cc1
InChIInChI=1S/C30H28O2/c1-4-10-23(11-5-1)18-26-16-17-30(32-22-27-21-31-27)29(20-25-14-8-3-9-15-25)28(26)19-24-12-6-2-7-13-24/h1-17,27H,18-22H2
InChIKeyITZABAAWPCMKGD-UHFFFAOYSA-N
XLogP6.24
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane;2-[[2-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane;2-[[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
CID 161076249
2-[[2-methyl-4-[[10-[[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]phenoxy]methyl]oxirane
CID 157341670
ethane;2-[[2-[[2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
CID 158003640
2-[[2,5-bis[[3-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
CID 54565634
bis(2-[(2-methylphenoxy)methyl]oxirane);propane
CID 91036467
2-[[4-methyl-2,6-bis[[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]methyl]phenoxy]methyl]oxirane
CID 118360921
2-[[4-[2-[4-(oxiran-2-ylmethoxy)naphthalen-1-yl]ethyl]phenoxy]methyl]oxirane
CID 174999091
2-[[2-[[2-(oxiran-2-ylmethoxy)-3-[[2-(oxiran-2-ylmethoxy)-3-[[2-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane
CID 134322112
(2R)-2-[(2-iodophenoxy)methyl]oxirane
CID 57462593
[2-[[(2R)-oxiran-2-yl]methoxy]phenyl] formate
CID 165349007
2-[[1-[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]oxirane
CID 86159181
2-[(2,3-dibutylphenoxy)methyl]oxirane
CID 154323434

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4-tribenzylphenoxy)methyl]oxirane?
The IUPAC name of 2-[(2,3,4-tribenzylphenoxy)methyl]oxirane (CID 121267117) is 2-[(2,3,4-tribenzylphenoxy)methyl]oxirane.
What is the SMILES notation for 2-[(2,3,4-tribenzylphenoxy)methyl]oxirane?
The canonical SMILES for 2-[(2,3,4-tribenzylphenoxy)methyl]oxirane is c1ccc(Cc2ccc(OCC3CO3)c(Cc3ccccc3)c2Cc2ccccc2)cc1.
What is the InChIKey of 2-[(2,3,4-tribenzylphenoxy)methyl]oxirane?
The InChIKey is ITZABAAWPCMKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O2/c1-4-10-23(11-5-1)18-26-16-17-30(32-22-27-21-31-27)29(20-25-14-8-3-9-15-25)28(26)19-24-12-6-2-7-13-24/h1-17,27H,18-22H2.
What are the key properties of 2-[(2,3,4-tribenzylphenoxy)methyl]oxirane?
2-[(2,3,4-tribenzylphenoxy)methyl]oxirane has a molecular weight of 420.55 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4-tribenzylphenoxy)methyl]oxirane is sourced from PubChem (CID 121267117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).