ethyl 5-(2-bromo-4,5-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C14H16BrNO5 — CID 66204897

IUPACethyl 5-(2-bromo-4,5-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1N=COC1c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C14H16BrNO5/c1-4-20-14(17)12-13(21-7-16-12)8-5-10(18-2)11(19-3)6-9(8)15/h5-7,12-13H,4H2,1-3H3
InChIKeyPJEKRXDHWSRROO-UHFFFAOYSA-N
MW358.19 g/mol
LogP2.50
Rot. Bonds5

About ethyl 5-(2-bromo-4,5-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

ethyl 5-(2-bromo-4,5-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 66204897) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is ethyl 5-(2-bromo-4,5-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-bromo-4,5-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID66204897
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Nameethyl 5-(2-bromo-4,5-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1N=COC1c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C14H16BrNO5/c1-4-20-14(17)12-13(21-7-16-12)8-5-10(18-2)11(19-3)6-9(8)15/h5-7,12-13H,4H2,1-3H3
InChIKeyPJEKRXDHWSRROO-UHFFFAOYSA-N
XLogP2.50
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(2,3-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66205916
ethyl (4S,5R)-5-(5-bromo-3-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 124603781
ethyl 5-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 114867041
benzyl 5-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 54210680
ethyl 5-(5-ethylfuran-2-yl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66204903
ethyl 5-(4-chloro-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66206732
ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 15501175
ethyl 5-tert-butyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 15501178
ethyl (4S)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27137116
ethyl 4-(2-bromo-4,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5170817
ethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401619
ethyl 6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylate
CID 139835190

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromo-4,5-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-bromo-4,5-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 66204897) is ethyl 5-(2-bromo-4,5-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-bromo-4,5-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-bromo-4,5-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is CCOC(=O)C1N=COC1c1cc(OC)c(OC)cc1Br.
What is the InChIKey of ethyl 5-(2-bromo-4,5-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is PJEKRXDHWSRROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO5/c1-4-20-14(17)12-13(21-7-16-12)8-5-10(18-2)11(19-3)6-9(8)15/h5-7,12-13H,4H2,1-3H3.
What are the key properties of ethyl 5-(2-bromo-4,5-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
ethyl 5-(2-bromo-4,5-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 358.19 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-bromo-4,5-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 66204897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).