2-ethoxyethyl 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate

C22H21ClN2O5 — CID 19172143

IUPAC2-ethoxyethyl 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate
SMILESCCOCCOC(=O)c1cccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c1
InChIInChI=1S/C22H21ClN2O5/c1-3-28-11-12-29-22(27)15-7-6-8-16(13-15)24-21(26)19-14(2)30-25-20(19)17-9-4-5-10-18(17)23/h4-10,13H,3,11-12H2,1-2H3,(H,24,26)
InChIKeyFSJPPGNFOKXXSD-UHFFFAOYSA-N
MW428.87 g/mol
LogP4.75
Rot. Bonds8

About 2-ethoxyethyl 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate

2-ethoxyethyl 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate (PubChem CID 19172143) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is 2-ethoxyethyl 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Name2-ethoxyethyl 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate
PubChem CID19172143
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name2-ethoxyethyl 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate
SMILESCCOCCOC(=O)c1cccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c1
InChIInChI=1S/C22H21ClN2O5/c1-3-28-11-12-29-22(27)15-7-6-8-16(13-15)24-21(26)19-14(2)30-25-20(19)17-9-4-5-10-18(17)23/h4-10,13H,3,11-12H2,1-2H3,(H,24,26)
InChIKeyFSJPPGNFOKXXSD-UHFFFAOYSA-N
XLogP4.75
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid
CID 1042639
ethyl 3-[[3-(2,4-difluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate
CID 50805811
3-(2-chlorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 78862760
2-ethoxyethyl 3-[(3,6-dichloro-2-methoxybenzoyl)amino]benzoate
CID 19171904
diethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43009709
N-(3-carbamoyl-4-methylphenyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 166186406
N-[(E)-1-(3-acetamidophenyl)ethylideneamino]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 5432420
3-(2-chlorophenyl)-5-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 78864773
3-(2-chlorophenyl)-5-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,2-oxazole-4-carboxamide
CID 17488472
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7377059
3-(2-chlorophenyl)-N-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2996672
3-(2-chlorophenyl)-N-[2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 3443084

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate?
The IUPAC name of 2-ethoxyethyl 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate (CID 19172143) is 2-ethoxyethyl 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for 2-ethoxyethyl 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate?
The canonical SMILES for 2-ethoxyethyl 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate is CCOCCOC(=O)c1cccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c1.
What is the InChIKey of 2-ethoxyethyl 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate?
The InChIKey is FSJPPGNFOKXXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-3-28-11-12-29-22(27)15-7-6-8-16(13-15)24-21(26)19-14(2)30-25-20(19)17-9-4-5-10-18(17)23/h4-10,13H,3,11-12H2,1-2H3,(H,24,26).
What are the key properties of 2-ethoxyethyl 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate?
2-ethoxyethyl 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate has a molecular weight of 428.87 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 19172143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).