dimethyl 2-(4-chlorophenyl)-4-phenyl-2H-1,3-oxazole-5,5-dicarboxylate

C19H16ClNO5 — CID 122376450

IUPACdimethyl 2-(4-chlorophenyl)-4-phenyl-2H-1,3-oxazole-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)OC(c2ccc(Cl)cc2)N=C1c1ccccc1
InChIInChI=1S/C19H16ClNO5/c1-24-17(22)19(18(23)25-2)15(12-6-4-3-5-7-12)21-16(26-19)13-8-10-14(20)11-9-13/h3-11,16H,1-2H3
InChIKeyMKWJNTNVIVZJEF-UHFFFAOYSA-N
MW373.79 g/mol
LogP2.94
Rot. Bonds4

About dimethyl 2-(4-chlorophenyl)-4-phenyl-2H-1,3-oxazole-5,5-dicarboxylate

dimethyl 2-(4-chlorophenyl)-4-phenyl-2H-1,3-oxazole-5,5-dicarboxylate (PubChem CID 122376450) has the molecular formula C19H16ClNO5 and a molecular weight of 373.79 g/mol. Its IUPAC name is dimethyl 2-(4-chlorophenyl)-4-phenyl-2H-1,3-oxazole-5,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-chlorophenyl)-4-phenyl-2H-1,3-oxazole-5,5-dicarboxylate
PubChem CID122376450
Molecular FormulaC19H16ClNO5
Molecular Weight373.79 g/mol
Exact Mass373.07
IUPAC Namedimethyl 2-(4-chlorophenyl)-4-phenyl-2H-1,3-oxazole-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)OC(c2ccc(Cl)cc2)N=C1c1ccccc1
InChIInChI=1S/C19H16ClNO5/c1-24-17(22)19(18(23)25-2)15(12-6-4-3-5-7-12)21-16(26-19)13-8-10-14(20)11-9-13/h3-11,16H,1-2H3
InChIKeyMKWJNTNVIVZJEF-UHFFFAOYSA-N
XLogP2.94
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-chlorophenyl)-4-phenyl-2H-1,3-oxazole-5,5-dicarboxylate?
The IUPAC name of dimethyl 2-(4-chlorophenyl)-4-phenyl-2H-1,3-oxazole-5,5-dicarboxylate (CID 122376450) is dimethyl 2-(4-chlorophenyl)-4-phenyl-2H-1,3-oxazole-5,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-chlorophenyl)-4-phenyl-2H-1,3-oxazole-5,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-chlorophenyl)-4-phenyl-2H-1,3-oxazole-5,5-dicarboxylate is COC(=O)C1(C(=O)OC)OC(c2ccc(Cl)cc2)N=C1c1ccccc1.
What is the InChIKey of dimethyl 2-(4-chlorophenyl)-4-phenyl-2H-1,3-oxazole-5,5-dicarboxylate?
The InChIKey is MKWJNTNVIVZJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO5/c1-24-17(22)19(18(23)25-2)15(12-6-4-3-5-7-12)21-16(26-19)13-8-10-14(20)11-9-13/h3-11,16H,1-2H3.
What are the key properties of dimethyl 2-(4-chlorophenyl)-4-phenyl-2H-1,3-oxazole-5,5-dicarboxylate?
dimethyl 2-(4-chlorophenyl)-4-phenyl-2H-1,3-oxazole-5,5-dicarboxylate has a molecular weight of 373.79 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-chlorophenyl)-4-phenyl-2H-1,3-oxazole-5,5-dicarboxylate is sourced from PubChem (CID 122376450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).