[(Z)-1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethylideneamino] 3-methylbutanoate

C16H17ClN2O3 — CID 6385992

IUPAC[(Z)-1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethylideneamino] 3-methylbutanoate
SMILESC/C(=N/OC(=O)CC(C)C)c1cc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H17ClN2O3/c1-10(2)8-16(20)22-18-11(3)15-9-14(19-21-15)12-4-6-13(17)7-5-12/h4-7,9-10H,8H2,1-3H3/b18-11-
InChIKeyCNTLQORAUXGBKE-WQRHYEAKSA-N
MW320.78 g/mol
LogP4.31
Rot. Bonds5

About [(Z)-1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethylideneamino] 3-methylbutanoate

[(Z)-1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethylideneamino] 3-methylbutanoate (PubChem CID 6385992) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is [(Z)-1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethylideneamino] 3-methylbutanoate.

Molecular Properties

Compound Name[(Z)-1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethylideneamino] 3-methylbutanoate
PubChem CID6385992
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Name[(Z)-1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethylideneamino] 3-methylbutanoate
SMILESC/C(=N/OC(=O)CC(C)C)c1cc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H17ClN2O3/c1-10(2)8-16(20)22-18-11(3)15-9-14(19-21-15)12-4-6-13(17)7-5-12/h4-7,9-10H,8H2,1-3H3/b18-11-
InChIKeyCNTLQORAUXGBKE-WQRHYEAKSA-N
XLogP4.31
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(p-Chlorophenyl)-5-phenylisoxazole
CID 279128
5-Methyl-3-phenyl-1,2-oxazole
CID 136803
4-Isoxazolecarboxylic acid, 3-(2-chlorophenyl)-5-methyl-
CID 90203
4-Isoxazolecarbonyl chloride, 3-(2-chlorophenyl)-5-methyl-
CID 96590
3-(2-Chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 653647
3-(2-Chlorophenyl)-5-methyl-4-phenyl-1,2-oxazole
CID 57780773
5-Tert-butyl-3-phenyl-1,2-oxazole
CID 2853311
Isoxazole, 5-bromomethyl-3-(p-chlorophenyl)-
CID 21369
5-Amino-3-(4-chlorophenyl)isoxazole
CID 2104062
1-[3-(2,4-Dichlorophenyl)-5-methylisoxazol-4-yl]ethan-1-one
CID 2745589
3-(4-Chlorophenyl)-5-{[(cyclopropylcarbonyl)oxy]ethanimidoyl}isoxazole
CID 6346448
O3-(3-chlorobenzoyl)-5-methylisoxazole-3-carbohydroximamide
CID 9580957

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethylideneamino] 3-methylbutanoate?
The IUPAC name of [(Z)-1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethylideneamino] 3-methylbutanoate (CID 6385992) is [(Z)-1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethylideneamino] 3-methylbutanoate.
What is the SMILES notation for [(Z)-1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethylideneamino] 3-methylbutanoate?
The canonical SMILES for [(Z)-1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethylideneamino] 3-methylbutanoate is C/C(=N/OC(=O)CC(C)C)c1cc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of [(Z)-1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethylideneamino] 3-methylbutanoate?
The InChIKey is CNTLQORAUXGBKE-WQRHYEAKSA-N. The full InChI is InChI=1S/C16H17ClN2O3/c1-10(2)8-16(20)22-18-11(3)15-9-14(19-21-15)12-4-6-13(17)7-5-12/h4-7,9-10H,8H2,1-3H3/b18-11-.
What are the key properties of [(Z)-1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethylideneamino] 3-methylbutanoate?
[(Z)-1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethylideneamino] 3-methylbutanoate has a molecular weight of 320.78 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethylideneamino] 3-methylbutanoate is sourced from PubChem (CID 6385992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).