(2,4-dichlorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C17H10Cl3NO3 — CID 3415047

IUPAC(2,4-dichlorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H10Cl3NO3/c1-9-15(16(21-24-9)11-4-2-3-5-12(11)19)17(22)23-14-7-6-10(18)8-13(14)20/h2-8H,1H3
InChIKeyQPFXXOOVDPBRFB-UHFFFAOYSA-N
MW382.63 g/mol
LogP5.83
Rot. Bonds3

About (2,4-dichlorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

(2,4-dichlorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 3415047) has the molecular formula C17H10Cl3NO3 and a molecular weight of 382.63 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID3415047
Molecular FormulaC17H10Cl3NO3
Molecular Weight382.63 g/mol
Exact Mass380.97
IUPAC Name(2,4-dichlorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H10Cl3NO3/c1-9-15(16(21-24-9)11-4-2-3-5-12(11)19)17(22)23-14-7-6-10(18)8-13(14)20/h2-8H,1H3
InChIKeyQPFXXOOVDPBRFB-UHFFFAOYSA-N
XLogP5.83
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (2,4-dichlorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 3415047) is (2,4-dichlorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (2,4-dichlorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (2,4-dichlorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2Cl)c1C(=O)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of (2,4-dichlorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is QPFXXOOVDPBRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl3NO3/c1-9-15(16(21-24-9)11-4-2-3-5-12(11)19)17(22)23-14-7-6-10(18)8-13(14)20/h2-8H,1H3.
What are the key properties of (2,4-dichlorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
(2,4-dichlorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 382.63 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 3415047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).