methyl 2-(4-chlorophenyl)-4-(hydroxymethyl)-1,3-oxazole-5-carboxylate

C12H10ClNO4 — CID 58284345

IUPACmethyl 2-(4-chlorophenyl)-4-(hydroxymethyl)-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1oc(-c2ccc(Cl)cc2)nc1CO
InChIInChI=1S/C12H10ClNO4/c1-17-12(16)10-9(6-15)14-11(18-10)7-2-4-8(13)5-3-7/h2-5,15H,6H2,1H3
InChIKeyRQNDJBWBLAUDTJ-UHFFFAOYSA-N
MW267.67 g/mol
LogP2.27
Rot. Bonds3

About methyl 2-(4-chlorophenyl)-4-(hydroxymethyl)-1,3-oxazole-5-carboxylate

methyl 2-(4-chlorophenyl)-4-(hydroxymethyl)-1,3-oxazole-5-carboxylate (PubChem CID 58284345) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-4-(hydroxymethyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-4-(hydroxymethyl)-1,3-oxazole-5-carboxylate
PubChem CID58284345
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Namemethyl 2-(4-chlorophenyl)-4-(hydroxymethyl)-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1oc(-c2ccc(Cl)cc2)nc1CO
InChIInChI=1S/C12H10ClNO4/c1-17-12(16)10-9(6-15)14-11(18-10)7-2-4-8(13)5-3-7/h2-5,15H,6H2,1H3
InChIKeyRQNDJBWBLAUDTJ-UHFFFAOYSA-N
XLogP2.27
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(bromomethyl)-2-(4-fluorophenyl)-1,3-oxazole-5-carboxylate
CID 67530278
methyl 2-(3,4-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate
CID 114371667
[2-(4-chlorophenyl)-5-ethyl-1,3-oxazol-4-yl]methanol
CID 122476666
methyl 2-(4-ethoxyphenyl)-4-propyl-1,3-oxazole-5-carboxylate
CID 114371286
2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methoxyacetamide
CID 110423975
methyl 2-(4-fluoro-3-methoxyphenyl)-4-propyl-1,3-oxazole-5-carboxylate
CID 114371293
methyl 2-(2,4-dichlorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate
CID 114371700
methyl 2-(2,5-dichlorophenyl)-4-propyl-1,3-oxazole-5-carboxylate
CID 114371068
dimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953675
dimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953674
methyl 2-(5-chlorofuran-2-yl)-4-propyl-1,3-oxazole-5-carboxylate
CID 106690540
methyl 4-(4-chlorophenyl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 56930137

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-4-(hydroxymethyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of methyl 2-(4-chlorophenyl)-4-(hydroxymethyl)-1,3-oxazole-5-carboxylate (CID 58284345) is methyl 2-(4-chlorophenyl)-4-(hydroxymethyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-4-(hydroxymethyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-4-(hydroxymethyl)-1,3-oxazole-5-carboxylate is COC(=O)c1oc(-c2ccc(Cl)cc2)nc1CO.
What is the InChIKey of methyl 2-(4-chlorophenyl)-4-(hydroxymethyl)-1,3-oxazole-5-carboxylate?
The InChIKey is RQNDJBWBLAUDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4/c1-17-12(16)10-9(6-15)14-11(18-10)7-2-4-8(13)5-3-7/h2-5,15H,6H2,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)-4-(hydroxymethyl)-1,3-oxazole-5-carboxylate?
methyl 2-(4-chlorophenyl)-4-(hydroxymethyl)-1,3-oxazole-5-carboxylate has a molecular weight of 267.67 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-4-(hydroxymethyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 58284345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).