bis[(4-chlorophenyl)methyl] oxalate

C16H12Cl2O4 — CID 14251073

IUPACbis[(4-chlorophenyl)methyl] oxalate
SMILESO=C(OCc1ccc(Cl)cc1)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2O4/c17-13-5-1-11(2-6-13)9-21-15(19)16(20)22-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2
InChIKeyQWHCTYYBLDCYIT-UHFFFAOYSA-N
MW339.17 g/mol
LogP3.78
Rot. Bonds4

About bis[(4-chlorophenyl)methyl] oxalate

bis[(4-chlorophenyl)methyl] oxalate (PubChem CID 14251073) has the molecular formula C16H12Cl2O4 and a molecular weight of 339.17 g/mol. Its IUPAC name is bis[(4-chlorophenyl)methyl] oxalate.

Molecular Properties

Compound Namebis[(4-chlorophenyl)methyl] oxalate
PubChem CID14251073
Molecular FormulaC16H12Cl2O4
Molecular Weight339.17 g/mol
Exact Mass338.01
IUPAC Namebis[(4-chlorophenyl)methyl] oxalate
SMILESO=C(OCc1ccc(Cl)cc1)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2O4/c17-13-5-1-11(2-6-13)9-21-15(19)16(20)22-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2
InChIKeyQWHCTYYBLDCYIT-UHFFFAOYSA-N
XLogP3.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 71697
CID 71697
CID 82058
CID 82058
CID 84099
CID 84099
CID 79407
CID 79407
CID 41869
CID 41869
CID 225826
CID 225826
CID 11990352
CID 11990352
CID 51979911
CID 51979911
CID 5372529
CID 5372529
CID 11206641
CID 11206641
CID 303068
CID 303068
CID 352006
CID 352006

Frequently Asked Questions

What is the IUPAC name of bis[(4-chlorophenyl)methyl] oxalate?
The IUPAC name of bis[(4-chlorophenyl)methyl] oxalate (CID 14251073) is bis[(4-chlorophenyl)methyl] oxalate.
What is the SMILES notation for bis[(4-chlorophenyl)methyl] oxalate?
The canonical SMILES for bis[(4-chlorophenyl)methyl] oxalate is O=C(OCc1ccc(Cl)cc1)C(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of bis[(4-chlorophenyl)methyl] oxalate?
The InChIKey is QWHCTYYBLDCYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O4/c17-13-5-1-11(2-6-13)9-21-15(19)16(20)22-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2.
What are the key properties of bis[(4-chlorophenyl)methyl] oxalate?
bis[(4-chlorophenyl)methyl] oxalate has a molecular weight of 339.17 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-chlorophenyl)methyl] oxalate is sourced from PubChem (CID 14251073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).