methyl 5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate

C12H10Cl3NO3 — CID 74397543

IUPACmethyl 5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1C(c2c(Cl)ccc(Cl)c2Cl)=NOC1C
InChIInChI=1S/C12H10Cl3NO3/c1-5-8(12(17)18-2)11(16-19-5)9-6(13)3-4-7(14)10(9)15/h3-5,8H,1-2H3
InChIKeyUTAQYOFFTVUIAB-UHFFFAOYSA-N
MW322.58 g/mol
LogP3.56
Rot. Bonds2

About methyl 5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate

methyl 5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (PubChem CID 74397543) has the molecular formula C12H10Cl3NO3 and a molecular weight of 322.58 g/mol. Its IUPAC name is methyl 5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
PubChem CID74397543
Molecular FormulaC12H10Cl3NO3
Molecular Weight322.58 g/mol
Exact Mass320.97
IUPAC Namemethyl 5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1C(c2c(Cl)ccc(Cl)c2Cl)=NOC1C
InChIInChI=1S/C12H10Cl3NO3/c1-5-8(12(17)18-2)11(16-19-5)9-6(13)3-4-7(14)10(9)15/h3-5,8H,1-2H3
InChIKeyUTAQYOFFTVUIAB-UHFFFAOYSA-N
XLogP3.56
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.58
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4,5-Dihydro-3-(2,3,6-trichlorophenyl)isoxazole-5-carboxylic acid
CID 11687949
4,5-Dihydro-5-methyl-3-(2,3,6-trichlorophenyl)isoxazole-4-carboxylic acid
CID 129838005
Methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
CID 10800894
methyl (5Z)-5-(3,4-dichlorophenyl)-5-methoxyiminopentanoate
CID 44622094
[3-(3,4-Dichloro-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetic acid methyl ester
CID 44632534
Ethyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate
CID 44632663
[3-(3,4-Dichloro-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetic acid
CID 44634451
methyl (5E)-5-(3,4-dichlorophenyl)-5-methoxyiminopentanoate
CID 58436859
3-(2,6-Dichlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 68314767
Methyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]acetate
CID 68556028
Methyl 5-(3,4-dichlorophenyl)-5-methoxyiminopentanoate
CID 75083452
3-(2,6-Dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazole-4-carbaldehyde
CID 89275470

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (CID 74397543) is methyl 5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate is COC(=O)C1C(c2c(Cl)ccc(Cl)c2Cl)=NOC1C.
What is the InChIKey of methyl 5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The InChIKey is UTAQYOFFTVUIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3NO3/c1-5-8(12(17)18-2)11(16-19-5)9-6(13)3-4-7(14)10(9)15/h3-5,8H,1-2H3.
What are the key properties of methyl 5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
methyl 5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate has a molecular weight of 322.58 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 74397543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).