ethyl 4-[(4-bromo-2-fluorophenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate

C14H13BrFNO4 — CID 155576748

IUPACethyl 4-[(4-bromo-2-fluorophenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1C(O)c1ccc(Br)cc1F
InChIInChI=1S/C14H13BrFNO4/c1-3-20-14(19)12-11(7(2)21-17-12)13(18)9-5-4-8(15)6-10(9)16/h4-6,13,18H,3H2,1-2H3
InChIKeyBUYBHJXXVDZSFP-UHFFFAOYSA-N
MW358.16 g/mol
LogP3.14
Rot. Bonds4

About ethyl 4-[(4-bromo-2-fluorophenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate

ethyl 4-[(4-bromo-2-fluorophenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate (PubChem CID 155576748) has the molecular formula C14H13BrFNO4 and a molecular weight of 358.16 g/mol. Its IUPAC name is ethyl 4-[(4-bromo-2-fluorophenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-bromo-2-fluorophenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate
PubChem CID155576748
Molecular FormulaC14H13BrFNO4
Molecular Weight358.16 g/mol
Exact Mass357.00
IUPAC Nameethyl 4-[(4-bromo-2-fluorophenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1C(O)c1ccc(Br)cc1F
InChIInChI=1S/C14H13BrFNO4/c1-3-20-14(19)12-11(7(2)21-17-12)13(18)9-5-4-8(15)6-10(9)16/h4-6,13,18H,3H2,1-2H3
InChIKeyBUYBHJXXVDZSFP-UHFFFAOYSA-N
XLogP3.14
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.16
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-bromo-2-fluorophenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 4-[(4-bromo-2-fluorophenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate (CID 155576748) is ethyl 4-[(4-bromo-2-fluorophenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-bromo-2-fluorophenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-bromo-2-fluorophenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C)c1C(O)c1ccc(Br)cc1F.
What is the InChIKey of ethyl 4-[(4-bromo-2-fluorophenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate?
The InChIKey is BUYBHJXXVDZSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO4/c1-3-20-14(19)12-11(7(2)21-17-12)13(18)9-5-4-8(15)6-10(9)16/h4-6,13,18H,3H2,1-2H3.
What are the key properties of ethyl 4-[(4-bromo-2-fluorophenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate?
ethyl 4-[(4-bromo-2-fluorophenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate has a molecular weight of 358.16 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-bromo-2-fluorophenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 155576748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).