methyl 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoate

C12H11NO4 — CID 174346409

IUPACmethyl 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2(C=O)N=CCO2)cc1
InChIInChI=1S/C12H11NO4/c1-16-11(15)9-2-4-10(5-3-9)12(8-14)13-6-7-17-12/h2-6,8H,7H2,1H3
InChIKeyKCFDMRVUTKQSGT-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.93
Rot. Bonds3

About methyl 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoate

methyl 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoate (PubChem CID 174346409) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is methyl 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoate
PubChem CID174346409
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Namemethyl 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2(C=O)N=CCO2)cc1
InChIInChI=1S/C12H11NO4/c1-16-11(15)9-2-4-10(5-3-9)12(8-14)13-6-7-17-12/h2-6,8H,7H2,1H3
InChIKeyKCFDMRVUTKQSGT-UHFFFAOYSA-N
XLogP0.93
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-2-carboxylate
CID 142666305
Propan-2-yl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate
CID 174196292
Methyl 4-(2-ethoxy-1-isocyano-2-oxoethyl)benzoate
CID 135076806
Ethyl 4-[(2-formyl-2-nitropyrrol-3-yl)methyl]benzoate
CID 22079558
methyl 4-[(3-formyl-2H-pyridin-3-yl)oxymethyl]benzoate
CID 89655097
Tert-butyl 2-[2-(4-methoxycarbonylphenyl)ethyl]pyrrole-2-carboxylate
CID 91324696
Methyl 4-[(propan-2-ylideneamino)methyl]benzoate
CID 123831838
Methyl 4-[[(2-methoxy-2-oxoethylidene)amino]methyl]benzoate
CID 139818839
methyl 4-[(3-oxo-2H-pyridin-4-yl)methyl]benzoate
CID 151849341
methyl 4-(2H-azirin-2-ylmethyl)benzoate
CID 164120938
4-(2-formyl-5H-1,3-oxazol-2-yl)benzoic acid
CID 174343996
4-(2-formyl-5H-1,3-oxazol-2-yl)benzohydrazide
CID 174344858

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoate?
The IUPAC name of methyl 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoate (CID 174346409) is methyl 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoate?
The canonical SMILES for methyl 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoate is COC(=O)c1ccc(C2(C=O)N=CCO2)cc1.
What is the InChIKey of methyl 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoate?
The InChIKey is KCFDMRVUTKQSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-16-11(15)9-2-4-10(5-3-9)12(8-14)13-6-7-17-12/h2-6,8H,7H2,1H3.
What are the key properties of methyl 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoate?
methyl 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoate has a molecular weight of 233.22 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-formyl-5H-1,3-oxazol-2-yl)benzoate is sourced from PubChem (CID 174346409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).