ethyl 4-[(4-bromo-2-fluoro-6-methylphenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate

C15H15BrFNO4 — CID 155576667

IUPACethyl 4-[(4-bromo-2-fluoro-6-methylphenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1C(O)c1c(C)cc(Br)cc1F
InChIInChI=1S/C15H15BrFNO4/c1-4-21-15(20)13-12(8(3)22-18-13)14(19)11-7(2)5-9(16)6-10(11)17/h5-6,14,19H,4H2,1-3H3
InChIKeyMUKGPGPBVPTGHV-UHFFFAOYSA-N
MW372.19 g/mol
LogP3.45
Rot. Bonds4

About ethyl 4-[(4-bromo-2-fluoro-6-methylphenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate

ethyl 4-[(4-bromo-2-fluoro-6-methylphenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate (PubChem CID 155576667) has the molecular formula C15H15BrFNO4 and a molecular weight of 372.19 g/mol. Its IUPAC name is ethyl 4-[(4-bromo-2-fluoro-6-methylphenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-bromo-2-fluoro-6-methylphenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate
PubChem CID155576667
Molecular FormulaC15H15BrFNO4
Molecular Weight372.19 g/mol
Exact Mass371.02
IUPAC Nameethyl 4-[(4-bromo-2-fluoro-6-methylphenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1C(O)c1c(C)cc(Br)cc1F
InChIInChI=1S/C15H15BrFNO4/c1-4-21-15(20)13-12(8(3)22-18-13)14(19)11-7(2)5-9(16)6-10(11)17/h5-6,14,19H,4H2,1-3H3
InChIKeyMUKGPGPBVPTGHV-UHFFFAOYSA-N
XLogP3.45
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.19
LogP ≤ 53.45
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-fluoro-6-methylphenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 4-[(4-bromo-2-fluoro-6-methylphenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate (CID 155576667) is ethyl 4-[(4-bromo-2-fluoro-6-methylphenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-bromo-2-fluoro-6-methylphenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-bromo-2-fluoro-6-methylphenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C)c1C(O)c1c(C)cc(Br)cc1F.
What is the InChIKey of ethyl 4-[(4-bromo-2-fluoro-6-methylphenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate?
The InChIKey is MUKGPGPBVPTGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO4/c1-4-21-15(20)13-12(8(3)22-18-13)14(19)11-7(2)5-9(16)6-10(11)17/h5-6,14,19H,4H2,1-3H3.
What are the key properties of ethyl 4-[(4-bromo-2-fluoro-6-methylphenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate?
ethyl 4-[(4-bromo-2-fluoro-6-methylphenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate has a molecular weight of 372.19 g/mol, XLogP of 3.45, 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-fluoro-6-methylphenyl)-hydroxymethyl]-5-methyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 155576667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).