methyl 3-(2,6-dichlorophenyl)-5-[[2-(4-nitrophenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate

C19H13Cl2N3O7 — CID 108746345

IUPACmethyl 3-(2,6-dichlorophenyl)-5-[[2-(4-nitrophenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13Cl2N3O7/c1-29-19(26)16-17(15-12(20)3-2-4-13(15)21)23-31-18(16)22-14(25)9-30-11-7-5-10(6-8-11)24(27)28/h2-8H,9H2,1H3,(H,22,25)
InChIKeyNQUOECNWWWOFOS-UHFFFAOYSA-N
MW466.23 g/mol
LogP4.36
Rot. Bonds7

About methyl 3-(2,6-dichlorophenyl)-5-[[2-(4-nitrophenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate

methyl 3-(2,6-dichlorophenyl)-5-[[2-(4-nitrophenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate (PubChem CID 108746345) has the molecular formula C19H13Cl2N3O7 and a molecular weight of 466.23 g/mol. Its IUPAC name is methyl 3-(2,6-dichlorophenyl)-5-[[2-(4-nitrophenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,6-dichlorophenyl)-5-[[2-(4-nitrophenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate
PubChem CID108746345
Molecular FormulaC19H13Cl2N3O7
Molecular Weight466.23 g/mol
Exact Mass465.01
IUPAC Namemethyl 3-(2,6-dichlorophenyl)-5-[[2-(4-nitrophenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13Cl2N3O7/c1-29-19(26)16-17(15-12(20)3-2-4-13(15)21)23-31-18(16)22-14(25)9-30-11-7-5-10(6-8-11)24(27)28/h2-8H,9H2,1H3,(H,22,25)
InChIKeyNQUOECNWWWOFOS-UHFFFAOYSA-N
XLogP4.36
TPSA133.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.23
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-chlorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19217402
methyl 5-(cyclohexylcarbamoylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 108783849
methyl 3-(2,6-dichlorophenyl)-5-[[3-(2-methylpropoxy)benzoyl]amino]-1,2-oxazole-4-carboxylate
CID 108746239
dimethyl 3-(2,6-dichlorophenyl)-1,2-oxazole-4,5-dicarboxylate
CID 2726491
2-chloro-N-[3-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]benzamide
CID 1326900
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
N-(3-ethylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2632103
N-(3-chloro-2-piperidin-1-ylphenyl)-2-(4-nitrophenoxy)acetamide
CID 1252873
ethyl 3-(4-chlorophenyl)-5-[[2-(4-methylphenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate
CID 108742922
N-(3-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 877748
N-(2,5-dichlorophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632332

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6-dichlorophenyl)-5-[[2-(4-nitrophenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(2,6-dichlorophenyl)-5-[[2-(4-nitrophenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate (CID 108746345) is methyl 3-(2,6-dichlorophenyl)-5-[[2-(4-nitrophenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(2,6-dichlorophenyl)-5-[[2-(4-nitrophenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(2,6-dichlorophenyl)-5-[[2-(4-nitrophenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-(2,6-dichlorophenyl)-5-[[2-(4-nitrophenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate?
The InChIKey is NQUOECNWWWOFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3O7/c1-29-19(26)16-17(15-12(20)3-2-4-13(15)21)23-31-18(16)22-14(25)9-30-11-7-5-10(6-8-11)24(27)28/h2-8H,9H2,1H3,(H,22,25).
What are the key properties of methyl 3-(2,6-dichlorophenyl)-5-[[2-(4-nitrophenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate?
methyl 3-(2,6-dichlorophenyl)-5-[[2-(4-nitrophenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate has a molecular weight of 466.23 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,6-dichlorophenyl)-5-[[2-(4-nitrophenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 108746345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).