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

C11H10ClNO3 — CID 139214216

IUPACmethyl 3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1CON=C1c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO3/c1-15-11(14)9-6-16-13-10(9)7-2-4-8(12)5-3-7/h2-5,9H,6H2,1H3
InChIKeyVPBYBVLBHQERCT-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.86
Rot. Bonds2

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

methyl 3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (PubChem CID 139214216) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
PubChem CID139214216
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Namemethyl 3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1CON=C1c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO3/c1-15-11(14)9-6-16-13-10(9)7-2-4-8(12)5-3-7/h2-5,9H,6H2,1H3
InChIKeyVPBYBVLBHQERCT-UHFFFAOYSA-N
XLogP1.86
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Hydroxyimino)-3-(4-chlorophenyl)propanoic acid
CID 14900044
Methyl 3-(4-chlorophenyl)-4,5-dihydroisoxazole-5-carboxylate
CID 368752
3-(4-Chlorophenyl)-1,2-oxazol-5(4H)-one
CID 606879
4-[3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butan-2-one
CID 24982811
3-(2-Chlorophenyl)-1,2-oxazol-5(4H)-one
CID 53425053
3-(3-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-one
CID 75422059
3-[(E)-1-(4-chlorophenyl)ethylideneamino]oxypropanoic acid
CID 12350337
6-[(E)-1-(4-chlorophenyl)ethylideneamino]oxyhexanoic acid
CID 12385431
Ethyl 3-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate
CID 162417702
(4R)-4-benzyl-3-(4-chlorophenyl)-4-fluoro-1,2-oxazol-5-one
CID 176438821
Ethyl 5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 14921232
Propyl 3-(2-chloro-4-fluorophenyl)-3-methoxyiminopropanoate
CID 54407290

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (CID 139214216) is methyl 3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate is COC(=O)C1CON=C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The InChIKey is VPBYBVLBHQERCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-15-11(14)9-6-16-13-10(9)7-2-4-8(12)5-3-7/h2-5,9H,6H2,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
methyl 3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate has a molecular weight of 239.66 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 139214216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).