methyl 3-(2,6-dichlorophenyl)-5-[4-(2,6-dimethylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate

C23H22Cl2N2O5 — CID 108768600

IUPACmethyl 3-(2,6-dichlorophenyl)-5-[4-(2,6-dimethylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)CCCOc1c(C)cccc1C
InChIInChI=1S/C23H22Cl2N2O5/c1-13-7-4-8-14(2)21(13)31-12-6-11-17(28)26-22-19(23(29)30-3)20(27-32-22)18-15(24)9-5-10-16(18)25/h4-5,7-10H,6,11-12H2,1-3H3,(H,26,28)
InChIKeyPYJDGTUBLQIADH-UHFFFAOYSA-N
MW477.34 g/mol
LogP5.85
Rot. Bonds8

About methyl 3-(2,6-dichlorophenyl)-5-[4-(2,6-dimethylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate

methyl 3-(2,6-dichlorophenyl)-5-[4-(2,6-dimethylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate (PubChem CID 108768600) has the molecular formula C23H22Cl2N2O5 and a molecular weight of 477.34 g/mol. Its IUPAC name is methyl 3-(2,6-dichlorophenyl)-5-[4-(2,6-dimethylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,6-dichlorophenyl)-5-[4-(2,6-dimethylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate
PubChem CID108768600
Molecular FormulaC23H22Cl2N2O5
Molecular Weight477.34 g/mol
Exact Mass476.09
IUPAC Namemethyl 3-(2,6-dichlorophenyl)-5-[4-(2,6-dimethylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)CCCOc1c(C)cccc1C
InChIInChI=1S/C23H22Cl2N2O5/c1-13-7-4-8-14(2)21(13)31-12-6-11-17(28)26-22-19(23(29)30-3)20(27-32-22)18-15(24)9-5-10-16(18)25/h4-5,7-10H,6,11-12H2,1-3H3,(H,26,28)
InChIKeyPYJDGTUBLQIADH-UHFFFAOYSA-N
XLogP5.85
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.34
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-(2,6-dichlorophenyl)-5-[4-(2,6-dimethylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate with MolForge

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Related Compounds

methyl 3-(2,6-dichlorophenyl)-5-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]-1,2-oxazole-4-carboxylate
CID 108746344
methyl 3-(2,6-dichlorophenyl)-5-(ethylcarbamothioylamino)-1,2-oxazole-4-carboxylate
CID 108783853
methyl 3-(2,6-dichlorophenyl)-5-[(3-methoxycarbonylbenzoyl)amino]-1,2-oxazole-4-carboxylate
CID 108746352
methyl 3-(2,6-dichlorophenyl)-5-[[2-(4-nitrophenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate
CID 108746345
methyl 5-(cyclohexylcarbamoylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 108783849
dimethyl 3-(2,6-dichlorophenyl)-1,2-oxazole-4,5-dicarboxylate
CID 2726491
2-chloro-N-[2-[4-(2,6-dimethylphenoxy)butanoylamino]ethyl]-6-fluorobenzamide
CID 108541709
methyl 5-(cyclohexylcarbamothioylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 108783852
methyl 3-(2,6-dichlorophenyl)-5-[[2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]amino]-1,2-oxazole-4-carboxylate
CID 108800550
methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate
CID 108768569
methyl 3-(2,6-dichlorophenyl)-5-[[3-(2-methylpropoxy)benzoyl]amino]-1,2-oxazole-4-carboxylate
CID 108746239
N-[2-[(2-chloroacetyl)amino]ethyl]-4-(2,6-dimethylphenoxy)butanamide
CID 108572936

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6-dichlorophenyl)-5-[4-(2,6-dimethylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(2,6-dichlorophenyl)-5-[4-(2,6-dimethylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate (CID 108768600) is methyl 3-(2,6-dichlorophenyl)-5-[4-(2,6-dimethylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(2,6-dichlorophenyl)-5-[4-(2,6-dimethylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(2,6-dichlorophenyl)-5-[4-(2,6-dimethylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)CCCOc1c(C)cccc1C.
What is the InChIKey of methyl 3-(2,6-dichlorophenyl)-5-[4-(2,6-dimethylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate?
The InChIKey is PYJDGTUBLQIADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O5/c1-13-7-4-8-14(2)21(13)31-12-6-11-17(28)26-22-19(23(29)30-3)20(27-32-22)18-15(24)9-5-10-16(18)25/h4-5,7-10H,6,11-12H2,1-3H3,(H,26,28).
What are the key properties of methyl 3-(2,6-dichlorophenyl)-5-[4-(2,6-dimethylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate?
methyl 3-(2,6-dichlorophenyl)-5-[4-(2,6-dimethylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate has a molecular weight of 477.34 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,6-dichlorophenyl)-5-[4-(2,6-dimethylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 108768600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).