2-[[1-[2,4-bis[2-(oxiran-2-ylmethoxy)-3-phenoxypropoxy]phenoxy]-3-butoxypropan-2-yl]oxymethyl]oxirane

C40H52O12 — CID 158769223

IUPAC2-[[1-[2,4-bis[2-(oxiran-2-ylmethoxy)-3-phenoxypropoxy]phenoxy]-3-butoxypropan-2-yl]oxymethyl]oxirane
SMILESCCCCOCC(COc1ccc(OCC(COc2ccccc2)OCC2CO2)cc1OCC(COc1ccccc1)OCC1CO1)OCC1CO1
InChIInChI=1S/C40H52O12/c1-2-3-16-41-18-33(45-22-35-23-47-35)28-51-39-15-14-32(44-21-34(46-24-36-25-48-36)19-42-30-10-6-4-7-11-30)17-40(39)52-29-38(50-27-37-26-49-37)20-43-31-12-8-5-9-13-31/h4-15,17,33-38H,2-3,16,18-29H2,1H3
InChIKeyIPQRCWRAJIFLPO-UHFFFAOYSA-N
MW724.84 g/mol
LogP5.15
Rot. Bonds29

About 2-[[1-[2,4-bis[2-(oxiran-2-ylmethoxy)-3-phenoxypropoxy]phenoxy]-3-butoxypropan-2-yl]oxymethyl]oxirane

2-[[1-[2,4-bis[2-(oxiran-2-ylmethoxy)-3-phenoxypropoxy]phenoxy]-3-butoxypropan-2-yl]oxymethyl]oxirane (PubChem CID 158769223) has the molecular formula C40H52O12 and a molecular weight of 724.84 g/mol. Its IUPAC name is 2-[[1-[2,4-bis[2-(oxiran-2-ylmethoxy)-3-phenoxypropoxy]phenoxy]-3-butoxypropan-2-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[1-[2,4-bis[2-(oxiran-2-ylmethoxy)-3-phenoxypropoxy]phenoxy]-3-butoxypropan-2-yl]oxymethyl]oxirane
PubChem CID158769223
Molecular FormulaC40H52O12
Molecular Weight724.84 g/mol
Exact Mass724.35
IUPAC Name2-[[1-[2,4-bis[2-(oxiran-2-ylmethoxy)-3-phenoxypropoxy]phenoxy]-3-butoxypropan-2-yl]oxymethyl]oxirane
SMILESCCCCOCC(COc1ccc(OCC(COc2ccccc2)OCC2CO2)cc1OCC(COc1ccccc1)OCC1CO1)OCC1CO1
InChIInChI=1S/C40H52O12/c1-2-3-16-41-18-33(45-22-35-23-47-35)28-51-39-15-14-32(44-21-34(46-24-36-25-48-36)19-42-30-10-6-4-7-11-30)17-40(39)52-29-38(50-27-37-26-49-37)20-43-31-12-8-5-9-13-31/h4-15,17,33-38H,2-3,16,18-29H2,1H3
InChIKeyIPQRCWRAJIFLPO-UHFFFAOYSA-N
XLogP5.15
TPSA120.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.84
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-butoxy-3-[4-[2-[4-[3-but-2-ynoxy-2-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl]oxymethyl]oxirane
CID 153495884
2-[1-(4-propan-2-ylphenoxy)butan-2-yloxymethyl]oxirane
CID 156746922
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid
CID 90243035
2-[[4-[2,2-bis(4-butoxyphenyl)-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
CID 118013692
2-[3-[4-[[4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-diphenylmethyl]phenoxy]propoxymethyl]oxirane
CID 135321964
2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane
CID 100977910
2-(oxiran-2-ylmethoxy)butyl-diphenoxysilane
CID 173281552
1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
CID 90797707
2-[2-(2-phenoxyethoxy)ethoxymethyl]oxirane
CID 59687579

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2,4-bis[2-(oxiran-2-ylmethoxy)-3-phenoxypropoxy]phenoxy]-3-butoxypropan-2-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[1-[2,4-bis[2-(oxiran-2-ylmethoxy)-3-phenoxypropoxy]phenoxy]-3-butoxypropan-2-yl]oxymethyl]oxirane (CID 158769223) is 2-[[1-[2,4-bis[2-(oxiran-2-ylmethoxy)-3-phenoxypropoxy]phenoxy]-3-butoxypropan-2-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[1-[2,4-bis[2-(oxiran-2-ylmethoxy)-3-phenoxypropoxy]phenoxy]-3-butoxypropan-2-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[1-[2,4-bis[2-(oxiran-2-ylmethoxy)-3-phenoxypropoxy]phenoxy]-3-butoxypropan-2-yl]oxymethyl]oxirane is CCCCOCC(COc1ccc(OCC(COc2ccccc2)OCC2CO2)cc1OCC(COc1ccccc1)OCC1CO1)OCC1CO1.
What is the InChIKey of 2-[[1-[2,4-bis[2-(oxiran-2-ylmethoxy)-3-phenoxypropoxy]phenoxy]-3-butoxypropan-2-yl]oxymethyl]oxirane?
The InChIKey is IPQRCWRAJIFLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52O12/c1-2-3-16-41-18-33(45-22-35-23-47-35)28-51-39-15-14-32(44-21-34(46-24-36-25-48-36)19-42-30-10-6-4-7-11-30)17-40(39)52-29-38(50-27-37-26-49-37)20-43-31-12-8-5-9-13-31/h4-15,17,33-38H,2-3,16,18-29H2,1H3.
What are the key properties of 2-[[1-[2,4-bis[2-(oxiran-2-ylmethoxy)-3-phenoxypropoxy]phenoxy]-3-butoxypropan-2-yl]oxymethyl]oxirane?
2-[[1-[2,4-bis[2-(oxiran-2-ylmethoxy)-3-phenoxypropoxy]phenoxy]-3-butoxypropan-2-yl]oxymethyl]oxirane has a molecular weight of 724.84 g/mol, XLogP of 5.15, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2,4-bis[2-(oxiran-2-ylmethoxy)-3-phenoxypropoxy]phenoxy]-3-butoxypropan-2-yl]oxymethyl]oxirane is sourced from PubChem (CID 158769223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).