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

C22H20Cl2N2O5 — CID 108746239

IUPACmethyl 3-(2,6-dichlorophenyl)-5-[[3-(2-methylpropoxy)benzoyl]amino]-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)c1cccc(OCC(C)C)c1
InChIInChI=1S/C22H20Cl2N2O5/c1-12(2)11-30-14-7-4-6-13(10-14)20(27)25-21-18(22(28)29-3)19(26-31-21)17-15(23)8-5-9-16(17)24/h4-10,12H,11H2,1-3H3,(H,25,27)
InChIKeyXQNMUNSKBQHTHG-UHFFFAOYSA-N
MW463.32 g/mol
LogP5.72
Rot. Bonds7

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

methyl 3-(2,6-dichlorophenyl)-5-[[3-(2-methylpropoxy)benzoyl]amino]-1,2-oxazole-4-carboxylate (PubChem CID 108746239) has the molecular formula C22H20Cl2N2O5 and a molecular weight of 463.32 g/mol. Its IUPAC name is methyl 3-(2,6-dichlorophenyl)-5-[[3-(2-methylpropoxy)benzoyl]amino]-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,6-dichlorophenyl)-5-[[3-(2-methylpropoxy)benzoyl]amino]-1,2-oxazole-4-carboxylate
PubChem CID108746239
Molecular FormulaC22H20Cl2N2O5
Molecular Weight463.32 g/mol
Exact Mass462.07
IUPAC Namemethyl 3-(2,6-dichlorophenyl)-5-[[3-(2-methylpropoxy)benzoyl]amino]-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)c1cccc(OCC(C)C)c1
InChIInChI=1S/C22H20Cl2N2O5/c1-12(2)11-30-14-7-4-6-13(10-14)20(27)25-21-18(22(28)29-3)19(26-31-21)17-15(23)8-5-9-16(17)24/h4-10,12H,11H2,1-3H3,(H,25,27)
InChIKeyXQNMUNSKBQHTHG-UHFFFAOYSA-N
XLogP5.72
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.32
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(2,6-dichlorophenyl)-5-[(3-methoxycarbonylbenzoyl)amino]-1,2-oxazole-4-carboxylate
CID 108746352
methyl 3-(2,6-dichlorophenyl)-5-[[4-(methanesulfonamido)benzoyl]amino]-1,2-oxazole-4-carboxylate
CID 108768562
methyl 3-(2,6-dichlorophenyl)-5-(ethylcarbamothioylamino)-1,2-oxazole-4-carboxylate
CID 108783853
methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 22176607
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140531
N-(2-chloro-4-iodophenyl)-3-(2-methylpropoxy)benzamide
CID 1323778
methyl 5-(cyclohexylcarbamoylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 108783849
3,5-dichloro-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoic acid
CID 3280420
methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17140602
methyl 3-(2,6-dichlorophenyl)-5-[[2-(4-nitrophenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate
CID 108746345
3-(2-methylpropoxy)benzoyl chloride
CID 4772728
methyl 5-(cyclohexylcarbamothioylamino)-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 108783852

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6-dichlorophenyl)-5-[[3-(2-methylpropoxy)benzoyl]amino]-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(2,6-dichlorophenyl)-5-[[3-(2-methylpropoxy)benzoyl]amino]-1,2-oxazole-4-carboxylate (CID 108746239) is methyl 3-(2,6-dichlorophenyl)-5-[[3-(2-methylpropoxy)benzoyl]amino]-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(2,6-dichlorophenyl)-5-[[3-(2-methylpropoxy)benzoyl]amino]-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(2,6-dichlorophenyl)-5-[[3-(2-methylpropoxy)benzoyl]amino]-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1NC(=O)c1cccc(OCC(C)C)c1.
What is the InChIKey of methyl 3-(2,6-dichlorophenyl)-5-[[3-(2-methylpropoxy)benzoyl]amino]-1,2-oxazole-4-carboxylate?
The InChIKey is XQNMUNSKBQHTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O5/c1-12(2)11-30-14-7-4-6-13(10-14)20(27)25-21-18(22(28)29-3)19(26-31-21)17-15(23)8-5-9-16(17)24/h4-10,12H,11H2,1-3H3,(H,25,27).
What are the key properties of methyl 3-(2,6-dichlorophenyl)-5-[[3-(2-methylpropoxy)benzoyl]amino]-1,2-oxazole-4-carboxylate?
methyl 3-(2,6-dichlorophenyl)-5-[[3-(2-methylpropoxy)benzoyl]amino]-1,2-oxazole-4-carboxylate has a molecular weight of 463.32 g/mol, XLogP of 5.72, 7 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-[[3-(2-methylpropoxy)benzoyl]amino]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 108746239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).