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

C18H12ClNO4 — CID 772751

IUPAC(4-formylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Oc1ccc(C=O)cc1
InChIInChI=1S/C18H12ClNO4/c1-11-16(17(20-24-11)14-4-2-3-5-15(14)19)18(22)23-13-8-6-12(10-21)7-9-13/h2-10H,1H3
InChIKeyXDUMKAVWFFPBRN-UHFFFAOYSA-N
MW341.75 g/mol
LogP4.34
Rot. Bonds4

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

(4-formylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 772751) has the molecular formula C18H12ClNO4 and a molecular weight of 341.75 g/mol. Its IUPAC name is (4-formylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(4-formylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID772751
Molecular FormulaC18H12ClNO4
Molecular Weight341.75 g/mol
Exact Mass341.05
IUPAC Name(4-formylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Oc1ccc(C=O)cc1
InChIInChI=1S/C18H12ClNO4/c1-11-16(17(20-24-11)14-4-2-3-5-15(14)19)18(22)23-13-8-6-12(10-21)7-9-13/h2-10H,1H3
InChIKeyXDUMKAVWFFPBRN-UHFFFAOYSA-N
XLogP4.34
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-formylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (4-formylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 772751) is (4-formylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (4-formylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (4-formylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2Cl)c1C(=O)Oc1ccc(C=O)cc1.
What is the InChIKey of (4-formylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is XDUMKAVWFFPBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO4/c1-11-16(17(20-24-11)14-4-2-3-5-15(14)19)18(22)23-13-8-6-12(10-21)7-9-13/h2-10H,1H3.
What are the key properties of (4-formylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
(4-formylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 341.75 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 772751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).