ethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate

C18H18O4 — CID 11277925

IUPACethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H18O4/c1-2-20-18(19)17-16(22-17)14-8-10-15(11-9-14)21-12-13-6-4-3-5-7-13/h3-11,16-17H,2,12H2,1H3
InChIKeyPOFHWCMBAHUVGH-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.27
Rot. Bonds6

About ethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate

ethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate (PubChem CID 11277925) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate
PubChem CID11277925
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Nameethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H18O4/c1-2-20-18(19)17-16(22-17)14-8-10-15(11-9-14)21-12-13-6-4-3-5-7-13/h3-11,16-17H,2,12H2,1H3
InChIKeyPOFHWCMBAHUVGH-UHFFFAOYSA-N
XLogP3.27
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate
CID 174272319
trans-ethyl (1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropane-1-carboxylate
CID 66714771
ethyl (4S,5R)-3-(4-fluorophenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-5-carboxylate
CID 54672052
ethyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]oxirane-2-carboxylate
CID 11473302
3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-dimethyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-3,5-dicarboxylate
CID 11102496
ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate
CID 102056771
butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 10104867
ethyl 3-benzyloxirane-2-carboxylate
CID 526766
2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 151797160
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
ethyl 2-(4-phenylmethoxyanilino)acetate
CID 3652798
ethyl 4-oxo-4-(4-phenylmethoxyanilino)butanoate
CID 4947468

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate?
The IUPAC name of ethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate (CID 11277925) is ethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate is CCOC(=O)C1OC1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of ethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate?
The InChIKey is POFHWCMBAHUVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-2-20-18(19)17-16(22-17)14-8-10-15(11-9-14)21-12-13-6-4-3-5-7-13/h3-11,16-17H,2,12H2,1H3.
What are the key properties of ethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate?
ethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 11277925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).