oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate

C20H18O7 — CID 56615855

IUPACoxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate
SMILESO=C(OCC1CO1)c1ccc(Oc2ccc(C(=O)OCC3CO3)cc2)cc1
InChIInChI=1S/C20H18O7/c21-19(25-11-17-9-23-17)13-1-5-15(6-2-13)27-16-7-3-14(4-8-16)20(22)26-12-18-10-24-18/h1-8,17-18H,9-12H2
InChIKeyLLLGQQJEEOPXAY-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.59
Rot. Bonds8

About oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate

oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate (PubChem CID 56615855) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate
PubChem CID56615855
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Nameoxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate
SMILESO=C(OCC1CO1)c1ccc(Oc2ccc(C(=O)OCC3CO3)cc2)cc1
InChIInChI=1S/C20H18O7/c21-19(25-11-17-9-23-17)13-1-5-15(6-2-13)27-16-7-3-14(4-8-16)20(22)26-12-18-10-24-18/h1-8,17-18H,9-12H2
InChIKeyLLLGQQJEEOPXAY-UHFFFAOYSA-N
XLogP2.59
TPSA86.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

oxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate
CID 162487974
1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 165037317
1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate
CID 161259283
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
cyclopropylmethyl 4-(oxiran-2-ylmethoxy)benzoate
CID 159138590
2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
CID 98048405
oxiran-2-ylmethyl 4-(2,3,3-trimethylbutan-2-yl)benzoate
CID 143687856
6-[4-(oxiran-2-ylmethoxy)benzoyl]oxyhexyl 4-(oxiran-2-ylmethoxy)benzoate
CID 102495906
1-O-[2-(2-hydroxycyclopropyl)ethyl] 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 155453397
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
oxiran-2-ylmethyl 4-[[4-[4-[4-[[4-(oxiran-2-ylmethoxycarbonyl)phenyl]iminomethyl]phenoxy]butoxy]phenyl]methylideneamino]benzoate
CID 101211626
2,2-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxymethyl]butyl 4-(oxiran-2-ylmethoxy)benzoate
CID 102495905

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate?
The IUPAC name of oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate (CID 56615855) is oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate.
What is the SMILES notation for oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate?
The canonical SMILES for oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate is O=C(OCC1CO1)c1ccc(Oc2ccc(C(=O)OCC3CO3)cc2)cc1.
What is the InChIKey of oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate?
The InChIKey is LLLGQQJEEOPXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7/c21-19(25-11-17-9-23-17)13-1-5-15(6-2-13)27-16-7-3-14(4-8-16)20(22)26-12-18-10-24-18/h1-8,17-18H,9-12H2.
What are the key properties of oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate?
oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate has a molecular weight of 370.36 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate is sourced from PubChem (CID 56615855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).