ethyl 4-(bromomethyl)-2-(4-butoxyphenyl)-1,3-oxazole-5-carboxylate

C17H20BrNO4 — CID 143299975

IUPACethyl 4-(bromomethyl)-2-(4-butoxyphenyl)-1,3-oxazole-5-carboxylate
SMILESCCCCOc1ccc(-c2nc(CBr)c(C(=O)OCC)o2)cc1
InChIInChI=1S/C17H20BrNO4/c1-3-5-10-22-13-8-6-12(7-9-13)16-19-14(11-18)15(23-16)17(20)21-4-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyTUZBVKIXWXPTNX-UHFFFAOYSA-N
MW382.25 g/mol
LogP4.59
Rot. Bonds8

About ethyl 4-(bromomethyl)-2-(4-butoxyphenyl)-1,3-oxazole-5-carboxylate

ethyl 4-(bromomethyl)-2-(4-butoxyphenyl)-1,3-oxazole-5-carboxylate (PubChem CID 143299975) has the molecular formula C17H20BrNO4 and a molecular weight of 382.25 g/mol. Its IUPAC name is ethyl 4-(bromomethyl)-2-(4-butoxyphenyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(bromomethyl)-2-(4-butoxyphenyl)-1,3-oxazole-5-carboxylate
PubChem CID143299975
Molecular FormulaC17H20BrNO4
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Nameethyl 4-(bromomethyl)-2-(4-butoxyphenyl)-1,3-oxazole-5-carboxylate
SMILESCCCCOc1ccc(-c2nc(CBr)c(C(=O)OCC)o2)cc1
InChIInChI=1S/C17H20BrNO4/c1-3-5-10-22-13-8-6-12(7-9-13)16-19-14(11-18)15(23-16)17(20)21-4-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyTUZBVKIXWXPTNX-UHFFFAOYSA-N
XLogP4.59
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-ethoxyphenyl)-4-propyl-1,3-oxazole-5-carboxylate
CID 114371286
methyl 4-(bromomethyl)-2-(4-fluorophenyl)-1,3-oxazole-5-carboxylate
CID 67530278
2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 62233003
2-[5-ethoxy-2-(4-octadecoxyphenyl)-1,3-oxazol-4-yl]acetic acid
CID 12852834
ethyl 4-ethyl-2-(5-methylfuran-3-yl)-1,3-oxazole-5-carboxylate
CID 114823849
2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-oxazole-5-carboxylic acid
CID 59457455
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
[2-(4-butoxyphenyl)-4-methyl-1,3-oxazol-5-yl]methanol
CID 143299914
2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 58979246
octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate
CID 19795413
ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate
CID 23563116
2-(4-butoxyphenyl)-4-methoxy-5-methyl-1,3-oxazin-6-one
CID 4116298

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(bromomethyl)-2-(4-butoxyphenyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 4-(bromomethyl)-2-(4-butoxyphenyl)-1,3-oxazole-5-carboxylate (CID 143299975) is ethyl 4-(bromomethyl)-2-(4-butoxyphenyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(bromomethyl)-2-(4-butoxyphenyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 4-(bromomethyl)-2-(4-butoxyphenyl)-1,3-oxazole-5-carboxylate is CCCCOc1ccc(-c2nc(CBr)c(C(=O)OCC)o2)cc1.
What is the InChIKey of ethyl 4-(bromomethyl)-2-(4-butoxyphenyl)-1,3-oxazole-5-carboxylate?
The InChIKey is TUZBVKIXWXPTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO4/c1-3-5-10-22-13-8-6-12(7-9-13)16-19-14(11-18)15(23-16)17(20)21-4-2/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of ethyl 4-(bromomethyl)-2-(4-butoxyphenyl)-1,3-oxazole-5-carboxylate?
ethyl 4-(bromomethyl)-2-(4-butoxyphenyl)-1,3-oxazole-5-carboxylate has a molecular weight of 382.25 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(bromomethyl)-2-(4-butoxyphenyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 143299975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).