dimethyl 1-(2,4-dichlorophenyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

C16H14Cl2O5 — CID 14994874

IUPACdimethyl 1-(2,4-dichlorophenyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccc(Cl)cc3Cl)CCC1O2
InChIInChI=1S/C16H14Cl2O5/c1-21-14(19)12-11-5-6-16(23-11,13(12)15(20)22-2)9-4-3-8(17)7-10(9)18/h3-4,7,11H,5-6H2,1-2H3
InChIKeySEZQWSYYYAXMJS-UHFFFAOYSA-N
MW357.19 g/mol
LogP3.02
Rot. Bonds3

About dimethyl 1-(2,4-dichlorophenyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

dimethyl 1-(2,4-dichlorophenyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (PubChem CID 14994874) has the molecular formula C16H14Cl2O5 and a molecular weight of 357.19 g/mol. Its IUPAC name is dimethyl 1-(2,4-dichlorophenyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2,4-dichlorophenyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
PubChem CID14994874
Molecular FormulaC16H14Cl2O5
Molecular Weight357.19 g/mol
Exact Mass356.02
IUPAC Namedimethyl 1-(2,4-dichlorophenyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccc(Cl)cc3Cl)CCC1O2
InChIInChI=1S/C16H14Cl2O5/c1-21-14(19)12-11-5-6-16(23-11,13(12)15(20)22-2)9-4-3-8(17)7-10(9)18/h3-4,7,11H,5-6H2,1-2H3
InChIKeySEZQWSYYYAXMJS-UHFFFAOYSA-N
XLogP3.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2,4-dichlorophenyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2,4-dichlorophenyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (CID 14994874) is dimethyl 1-(2,4-dichlorophenyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2,4-dichlorophenyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2,4-dichlorophenyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(c3ccc(Cl)cc3Cl)CCC1O2.
What is the InChIKey of dimethyl 1-(2,4-dichlorophenyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The InChIKey is SEZQWSYYYAXMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O5/c1-21-14(19)12-11-5-6-16(23-11,13(12)15(20)22-2)9-4-3-8(17)7-10(9)18/h3-4,7,11H,5-6H2,1-2H3.
What are the key properties of dimethyl 1-(2,4-dichlorophenyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
dimethyl 1-(2,4-dichlorophenyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate has a molecular weight of 357.19 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2,4-dichlorophenyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 14994874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).