[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] propanoate

C21H17Cl2F3N2O3 — CID 91550601

IUPAC[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] propanoate
SMILESCCC(=O)ON=Cc1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1C
InChIInChI=1S/C21H17Cl2F3N2O3/c1-3-19(29)30-27-11-14-5-4-13(6-12(14)2)18-10-20(31-28-18,21(24,25)26)15-7-16(22)9-17(23)8-15/h4-11,28H,3H2,1-2H3
InChIKeyLDKNALQNQGZKJO-UHFFFAOYSA-N
MW473.28 g/mol
LogP5.92
Rot. Bonds5

About [[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] propanoate

[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] propanoate (PubChem CID 91550601) has the molecular formula C21H17Cl2F3N2O3 and a molecular weight of 473.28 g/mol. Its IUPAC name is [[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] propanoate.

Molecular Properties

Compound Name[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] propanoate
PubChem CID91550601
Molecular FormulaC21H17Cl2F3N2O3
Molecular Weight473.28 g/mol
Exact Mass472.06
IUPAC Name[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] propanoate
SMILESCCC(=O)ON=Cc1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1C
InChIInChI=1S/C21H17Cl2F3N2O3/c1-3-19(29)30-27-11-14-5-4-13(6-12(14)2)18-10-20(31-28-18,21(24,25)26)15-7-16(22)9-17(23)8-15/h4-11,28H,3H2,1-2H3
InChIKeyLDKNALQNQGZKJO-UHFFFAOYSA-N
XLogP5.92
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.28
LogP ≤ 55.92
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] propanoate?
The IUPAC name of [[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] propanoate (CID 91550601) is [[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] propanoate.
What is the SMILES notation for [[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] propanoate?
The canonical SMILES for [[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] propanoate is CCC(=O)ON=Cc1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1C.
What is the InChIKey of [[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] propanoate?
The InChIKey is LDKNALQNQGZKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N2O3/c1-3-19(29)30-27-11-14-5-4-13(6-12(14)2)18-10-20(31-28-18,21(24,25)26)15-7-16(22)9-17(23)8-15/h4-11,28H,3H2,1-2H3.
What are the key properties of [[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] propanoate?
[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] propanoate has a molecular weight of 473.28 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino] propanoate is sourced from PubChem (CID 91550601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).