2-[[oxiran-2-yl(diphenyl)methoxy]methyl]oxirane;prop-2-enoic acid

C21H22O5 — CID 87200961

IUPAC2-[[oxiran-2-yl(diphenyl)methoxy]methyl]oxirane;prop-2-enoic acid
SMILESC=CC(=O)O.c1ccc(C(OCC2CO2)(c2ccccc2)C2CO2)cc1
InChIInChI=1S/C18H18O3.C3H4O2/c1-3-7-14(8-4-1)18(17-13-20-17,21-12-16-11-19-16)15-9-5-2-6-10-15;1-2-3(4)5/h1-10,16-17H,11-13H2;2H,1H2,(H,4,5)
InChIKeyJZYQSJWQNCQZSM-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.00
Rot. Bonds7

About 2-[[oxiran-2-yl(diphenyl)methoxy]methyl]oxirane;prop-2-enoic acid

2-[[oxiran-2-yl(diphenyl)methoxy]methyl]oxirane;prop-2-enoic acid (PubChem CID 87200961) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-[[oxiran-2-yl(diphenyl)methoxy]methyl]oxirane;prop-2-enoic acid.

Molecular Properties

Compound Name2-[[oxiran-2-yl(diphenyl)methoxy]methyl]oxirane;prop-2-enoic acid
PubChem CID87200961
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name2-[[oxiran-2-yl(diphenyl)methoxy]methyl]oxirane;prop-2-enoic acid
SMILESC=CC(=O)O.c1ccc(C(OCC2CO2)(c2ccccc2)C2CO2)cc1
InChIInChI=1S/C18H18O3.C3H4O2/c1-3-7-14(8-4-1)18(17-13-20-17,21-12-16-11-19-16)15-9-5-2-6-10-15;1-2-3(4)5/h1-10,16-17H,11-13H2;2H,1H2,(H,4,5)
InChIKeyJZYQSJWQNCQZSM-UHFFFAOYSA-N
XLogP3.00
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[oxiran-2-yl(diphenyl)methoxy]methyl]oxirane;prop-2-enoic acid?
The IUPAC name of 2-[[oxiran-2-yl(diphenyl)methoxy]methyl]oxirane;prop-2-enoic acid (CID 87200961) is 2-[[oxiran-2-yl(diphenyl)methoxy]methyl]oxirane;prop-2-enoic acid.
What is the SMILES notation for 2-[[oxiran-2-yl(diphenyl)methoxy]methyl]oxirane;prop-2-enoic acid?
The canonical SMILES for 2-[[oxiran-2-yl(diphenyl)methoxy]methyl]oxirane;prop-2-enoic acid is C=CC(=O)O.c1ccc(C(OCC2CO2)(c2ccccc2)C2CO2)cc1.
What is the InChIKey of 2-[[oxiran-2-yl(diphenyl)methoxy]methyl]oxirane;prop-2-enoic acid?
The InChIKey is JZYQSJWQNCQZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3.C3H4O2/c1-3-7-14(8-4-1)18(17-13-20-17,21-12-16-11-19-16)15-9-5-2-6-10-15;1-2-3(4)5/h1-10,16-17H,11-13H2;2H,1H2,(H,4,5).
What are the key properties of 2-[[oxiran-2-yl(diphenyl)methoxy]methyl]oxirane;prop-2-enoic acid?
2-[[oxiran-2-yl(diphenyl)methoxy]methyl]oxirane;prop-2-enoic acid has a molecular weight of 354.40 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[oxiran-2-yl(diphenyl)methoxy]methyl]oxirane;prop-2-enoic acid is sourced from PubChem (CID 87200961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).