4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl chloride;oxalyl dichloride

C19H13Cl3N2O4 — CID 86597648

IUPAC4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl chloride;oxalyl dichloride
SMILESCc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Cl)cc3)c2)o1.O=C(Cl)C(=O)Cl
InChIInChI=1S/C17H13ClN2O2.C2Cl2O2/c1-10-3-4-14(17-20-19-11(2)22-17)9-15(10)12-5-7-13(8-6-12)16(18)21;3-1(5)2(4)6/h3-9H,1-2H3;
InChIKeyPXSATMITTQYZFX-UHFFFAOYSA-N
MW439.68 g/mol
LogP4.92
Rot. Bonds4

About 4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl chloride;oxalyl dichloride

4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl chloride;oxalyl dichloride (PubChem CID 86597648) has the molecular formula C19H13Cl3N2O4 and a molecular weight of 439.68 g/mol. Its IUPAC name is 4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl chloride;oxalyl dichloride.

Molecular Properties

Compound Name4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl chloride;oxalyl dichloride
PubChem CID86597648
Molecular FormulaC19H13Cl3N2O4
Molecular Weight439.68 g/mol
Exact Mass437.99
IUPAC Name4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl chloride;oxalyl dichloride
SMILESCc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Cl)cc3)c2)o1.O=C(Cl)C(=O)Cl
InChIInChI=1S/C17H13ClN2O2.C2Cl2O2/c1-10-3-4-14(17-20-19-11(2)22-17)9-15(10)12-5-7-13(8-6-12)16(18)21;3-1(5)2(4)6/h3-9H,1-2H3;
InChIKeyPXSATMITTQYZFX-UHFFFAOYSA-N
XLogP4.92
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.68
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 21078792
N-(cyclopropylmethyl)-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 21078798
4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-pentan-2-ylbenzamide
CID 21078775
4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoic acid
CID 69320185
N-methyl-4-[[[4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl]amino]methyl]benzamide
CID 10225261
N-methyl-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-pentylbenzamide
CID 21078779
N-(1-cyclopropylethyl)-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 21078781
N-(4-methoxy-3-methylphenyl)-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 10273164
4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 91150773
N-[2-(4-methoxyphenyl)ethyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 10137354
2-(3,4-dimethylphenyl)-5-methyl-1,3,4-oxadiazole
CID 53017476
4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[2-(4-sulfamoylphenyl)phenyl]benzamide
CID 10118990

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl chloride;oxalyl dichloride?
The IUPAC name of 4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl chloride;oxalyl dichloride (CID 86597648) is 4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl chloride;oxalyl dichloride.
What is the SMILES notation for 4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl chloride;oxalyl dichloride?
The canonical SMILES for 4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl chloride;oxalyl dichloride is Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Cl)cc3)c2)o1.O=C(Cl)C(=O)Cl.
What is the InChIKey of 4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl chloride;oxalyl dichloride?
The InChIKey is PXSATMITTQYZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2.C2Cl2O2/c1-10-3-4-14(17-20-19-11(2)22-17)9-15(10)12-5-7-13(8-6-12)16(18)21;3-1(5)2(4)6/h3-9H,1-2H3;.
What are the key properties of 4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl chloride;oxalyl dichloride?
4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl chloride;oxalyl dichloride has a molecular weight of 439.68 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzoyl chloride;oxalyl dichloride is sourced from PubChem (CID 86597648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).