ethyl 3-(4-chlorophenyl)-5-[4-(4-methylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate

C23H23ClN2O5 — CID 108765301

IUPACethyl 3-(4-chlorophenyl)-5-[4-(4-methylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)noc1NC(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C23H23ClN2O5/c1-3-29-23(28)20-21(16-8-10-17(24)11-9-16)26-31-22(20)25-19(27)5-4-14-30-18-12-6-15(2)7-13-18/h6-13H,3-5,14H2,1-2H3,(H,25,27)
InChIKeyOFFAUMZENNXNOA-UHFFFAOYSA-N
MW442.90 g/mol
LogP5.28
Rot. Bonds9

About ethyl 3-(4-chlorophenyl)-5-[4-(4-methylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate

ethyl 3-(4-chlorophenyl)-5-[4-(4-methylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate (PubChem CID 108765301) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-5-[4-(4-methylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-5-[4-(4-methylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate
PubChem CID108765301
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Nameethyl 3-(4-chlorophenyl)-5-[4-(4-methylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)noc1NC(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C23H23ClN2O5/c1-3-29-23(28)20-21(16-8-10-17(24)11-9-16)26-31-22(20)25-19(27)5-4-14-30-18-12-6-15(2)7-13-18/h6-13H,3-5,14H2,1-2H3,(H,25,27)
InChIKeyOFFAUMZENNXNOA-UHFFFAOYSA-N
XLogP5.28
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.90
LogP ≤ 55.28
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

ethyl 3-(4-chlorophenyl)-5-[[2-(4-methylphenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate
CID 108742922
ethyl 3-(4-chlorophenyl)-5-(propanoylamino)-1,2-oxazole-4-carboxylate
CID 108742866
ethyl 5-[[(E)-but-2-enoyl]amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108765205
ethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate
CID 108742858
ethyl 3-(4-chlorophenyl)-5-(phenoxycarbonylamino)-1,2-oxazole-4-carboxylate
CID 108742877
ethyl 3-(4-chlorophenyl)-5-(cyclopropanecarbonylamino)-1,2-oxazole-4-carboxylate
CID 108742821
ethyl 5-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108765229
ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108777355
ethyl 5-[(3-bromobenzoyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108765237
ethyl 3-(4-chlorophenyl)-5-[(3-methylquinoxalin-2-yl)amino]-1,2-oxazole-4-carboxylate
CID 108777358
ethyl 3-(4-chlorophenyl)-5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate
CID 108765260
ethyl 5-[(4-butylcyclohexanecarbonyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108742814

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-5-[4-(4-methylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-5-[4-(4-methylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate (CID 108765301) is ethyl 3-(4-chlorophenyl)-5-[4-(4-methylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-5-[4-(4-methylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-5-[4-(4-methylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)noc1NC(=O)CCCOc1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-5-[4-(4-methylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate?
The InChIKey is OFFAUMZENNXNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5/c1-3-29-23(28)20-21(16-8-10-17(24)11-9-16)26-31-22(20)25-19(27)5-4-14-30-18-12-6-15(2)7-13-18/h6-13H,3-5,14H2,1-2H3,(H,25,27).
What are the key properties of ethyl 3-(4-chlorophenyl)-5-[4-(4-methylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate?
ethyl 3-(4-chlorophenyl)-5-[4-(4-methylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate has a molecular weight of 442.90 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-5-[4-(4-methylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 108765301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).