2-(phenoxymethyl)-2-phenyloxirane;prop-2-enoic acid

C18H18O4 — CID 174768271

IUPAC2-(phenoxymethyl)-2-phenyloxirane;prop-2-enoic acid
SMILESC=CC(=O)O.c1ccc(OCC2(c3ccccc3)CO2)cc1
InChIInChI=1S/C15H14O2.C3H4O2/c1-3-7-13(8-4-1)15(12-17-15)11-16-14-9-5-2-6-10-14;1-2-3(4)5/h1-10H,11-12H2;2H,1H2,(H,4,5)
InChIKeyQJOKQINQNYJBAW-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.25
Rot. Bonds5

About 2-(phenoxymethyl)-2-phenyloxirane;prop-2-enoic acid

2-(phenoxymethyl)-2-phenyloxirane;prop-2-enoic acid (PubChem CID 174768271) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-(phenoxymethyl)-2-phenyloxirane;prop-2-enoic acid.

Molecular Properties

Compound Name2-(phenoxymethyl)-2-phenyloxirane;prop-2-enoic acid
PubChem CID174768271
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name2-(phenoxymethyl)-2-phenyloxirane;prop-2-enoic acid
SMILESC=CC(=O)O.c1ccc(OCC2(c3ccccc3)CO2)cc1
InChIInChI=1S/C15H14O2.C3H4O2/c1-3-7-13(8-4-1)15(12-17-15)11-16-14-9-5-2-6-10-14;1-2-3(4)5/h1-10H,11-12H2;2H,1H2,(H,4,5)
InChIKeyQJOKQINQNYJBAW-UHFFFAOYSA-N
XLogP3.25
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(phenoxymethyl)-2-phenyloxirane;prop-2-enoic acid?
The IUPAC name of 2-(phenoxymethyl)-2-phenyloxirane;prop-2-enoic acid (CID 174768271) is 2-(phenoxymethyl)-2-phenyloxirane;prop-2-enoic acid.
What is the SMILES notation for 2-(phenoxymethyl)-2-phenyloxirane;prop-2-enoic acid?
The canonical SMILES for 2-(phenoxymethyl)-2-phenyloxirane;prop-2-enoic acid is C=CC(=O)O.c1ccc(OCC2(c3ccccc3)CO2)cc1.
What is the InChIKey of 2-(phenoxymethyl)-2-phenyloxirane;prop-2-enoic acid?
The InChIKey is QJOKQINQNYJBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2.C3H4O2/c1-3-7-13(8-4-1)15(12-17-15)11-16-14-9-5-2-6-10-14;1-2-3(4)5/h1-10H,11-12H2;2H,1H2,(H,4,5).
What are the key properties of 2-(phenoxymethyl)-2-phenyloxirane;prop-2-enoic acid?
2-(phenoxymethyl)-2-phenyloxirane;prop-2-enoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenoxymethyl)-2-phenyloxirane;prop-2-enoic acid is sourced from PubChem (CID 174768271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).