dimethyl 1,4,5-trichloronaphthalene-2,6-dicarboxylate

C14H9Cl3O4 — CID 23265812

IUPACdimethyl 1,4,5-trichloronaphthalene-2,6-dicarboxylate
SMILESCOC(=O)c1cc(Cl)c2c(Cl)c(C(=O)OC)ccc2c1Cl
InChIInChI=1S/C14H9Cl3O4/c1-20-13(18)7-4-3-6-10(12(7)17)9(15)5-8(11(6)16)14(19)21-2/h3-5H,1-2H3
InChIKeyWNZJTRXJYFQTAI-UHFFFAOYSA-N
MW347.58 g/mol
LogP4.37
Rot. Bonds2

About dimethyl 1,4,5-trichloronaphthalene-2,6-dicarboxylate

dimethyl 1,4,5-trichloronaphthalene-2,6-dicarboxylate (PubChem CID 23265812) has the molecular formula C14H9Cl3O4 and a molecular weight of 347.58 g/mol. Its IUPAC name is dimethyl 1,4,5-trichloronaphthalene-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4,5-trichloronaphthalene-2,6-dicarboxylate
PubChem CID23265812
Molecular FormulaC14H9Cl3O4
Molecular Weight347.58 g/mol
Exact Mass345.96
IUPAC Namedimethyl 1,4,5-trichloronaphthalene-2,6-dicarboxylate
SMILESCOC(=O)c1cc(Cl)c2c(Cl)c(C(=O)OC)ccc2c1Cl
InChIInChI=1S/C14H9Cl3O4/c1-20-13(18)7-4-3-6-10(12(7)17)9(15)5-8(11(6)16)14(19)21-2/h3-5H,1-2H3
InChIKeyWNZJTRXJYFQTAI-UHFFFAOYSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.58
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4,5-trichloronaphthalene-2,6-dicarboxylate?
The IUPAC name of dimethyl 1,4,5-trichloronaphthalene-2,6-dicarboxylate (CID 23265812) is dimethyl 1,4,5-trichloronaphthalene-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 1,4,5-trichloronaphthalene-2,6-dicarboxylate?
The canonical SMILES for dimethyl 1,4,5-trichloronaphthalene-2,6-dicarboxylate is COC(=O)c1cc(Cl)c2c(Cl)c(C(=O)OC)ccc2c1Cl.
What is the InChIKey of dimethyl 1,4,5-trichloronaphthalene-2,6-dicarboxylate?
The InChIKey is WNZJTRXJYFQTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3O4/c1-20-13(18)7-4-3-6-10(12(7)17)9(15)5-8(11(6)16)14(19)21-2/h3-5H,1-2H3.
What are the key properties of dimethyl 1,4,5-trichloronaphthalene-2,6-dicarboxylate?
dimethyl 1,4,5-trichloronaphthalene-2,6-dicarboxylate has a molecular weight of 347.58 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4,5-trichloronaphthalene-2,6-dicarboxylate is sourced from PubChem (CID 23265812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).