methyl 2-[(2,5-dichlorophenyl)carbamoyl]-4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate

C26H17Cl4N3O5 — CID 3274138

IUPACmethyl 2-[(2,5-dichlorophenyl)carbamoyl]-4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C26H17Cl4N3O5/c1-12-21(23(33-38-12)22-18(29)4-3-5-19(22)30)25(35)31-14-7-8-15(26(36)37-2)16(11-14)24(34)32-20-10-13(27)6-9-17(20)28/h3-11H,1-2H3,(H,31,35)(H,32,34)
InChIKeyQSAVWBGNCSYKMQ-UHFFFAOYSA-N
MW593.25 g/mol
LogP7.55
Rot. Bonds6

About methyl 2-[(2,5-dichlorophenyl)carbamoyl]-4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate

methyl 2-[(2,5-dichlorophenyl)carbamoyl]-4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate (PubChem CID 3274138) has the molecular formula C26H17Cl4N3O5 and a molecular weight of 593.25 g/mol. Its IUPAC name is methyl 2-[(2,5-dichlorophenyl)carbamoyl]-4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dichlorophenyl)carbamoyl]-4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate
PubChem CID3274138
Molecular FormulaC26H17Cl4N3O5
Molecular Weight593.25 g/mol
Exact Mass590.99
IUPAC Namemethyl 2-[(2,5-dichlorophenyl)carbamoyl]-4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C26H17Cl4N3O5/c1-12-21(23(33-38-12)22-18(29)4-3-5-19(22)30)25(35)31-14-7-8-15(26(36)37-2)16(11-14)24(34)32-20-10-13(27)6-9-17(20)28/h3-11H,1-2H3,(H,31,35)(H,32,34)
InChIKeyQSAVWBGNCSYKMQ-UHFFFAOYSA-N
XLogP7.55
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.25
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2,5-dichlorophenyl)carbamoyl]-4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

3-(2,6-dichlorophenyl)-N-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 177376733
N-(3-chloro-4-methoxyphenyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 55572102
3-(2,6-dichlorophenyl)-N-(4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1008270
N-(4-acetylphenyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1118276
methyl 2-[(2,5-dichlorophenyl)carbamoyl]benzoate
CID 108785394
3-(2,6-dichlorophenyl)-5-methyl-N-[4-(phenylcarbamoylamino)phenyl]-1,2-oxazole-4-carboxamide
CID 31825313
3-(2,6-dichlorophenyl)-N-(2-methoxy-5-methylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1222128
diethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43009709
3-(2,6-dichlorophenyl)-N-(2,4-difluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1369580
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
N-[4-chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 3319119
3-(2,6-dichlorophenyl)-5-methyl-N-(4-methylsulfanylphenyl)-1,2-oxazole-4-carboxamide
CID 39644444

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dichlorophenyl)carbamoyl]-4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[(2,5-dichlorophenyl)carbamoyl]-4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate (CID 3274138) is methyl 2-[(2,5-dichlorophenyl)carbamoyl]-4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[(2,5-dichlorophenyl)carbamoyl]-4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[(2,5-dichlorophenyl)carbamoyl]-4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of methyl 2-[(2,5-dichlorophenyl)carbamoyl]-4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate?
The InChIKey is QSAVWBGNCSYKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl4N3O5/c1-12-21(23(33-38-12)22-18(29)4-3-5-19(22)30)25(35)31-14-7-8-15(26(36)37-2)16(11-14)24(34)32-20-10-13(27)6-9-17(20)28/h3-11H,1-2H3,(H,31,35)(H,32,34).
What are the key properties of methyl 2-[(2,5-dichlorophenyl)carbamoyl]-4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate?
methyl 2-[(2,5-dichlorophenyl)carbamoyl]-4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate has a molecular weight of 593.25 g/mol, XLogP of 7.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dichlorophenyl)carbamoyl]-4-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 3274138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).