dimethyl 2-[3-[3,4-dichloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate

C19H14Cl2F3NO6 — CID 67657999

IUPACdimethyl 2-[3-[3,4-dichloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate
SMILESCOC(=O)C1OC(c2cccc(-c3ncc(C(F)(F)F)c(Cl)c3Cl)c2)OC1C(=O)OC
InChIInChI=1S/C19H14Cl2F3NO6/c1-28-16(26)14-15(17(27)29-2)31-18(30-14)9-5-3-4-8(6-9)13-12(21)11(20)10(7-25-13)19(22,23)24/h3-7,14-15,18H,1-2H3
InChIKeyAQSQVMGLUOZLKG-UHFFFAOYSA-N
MW480.22 g/mol
LogP4.20
Rot. Bonds4

About dimethyl 2-[3-[3,4-dichloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate

dimethyl 2-[3-[3,4-dichloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 67657999) has the molecular formula C19H14Cl2F3NO6 and a molecular weight of 480.22 g/mol. Its IUPAC name is dimethyl 2-[3-[3,4-dichloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[3-[3,4-dichloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate
PubChem CID67657999
Molecular FormulaC19H14Cl2F3NO6
Molecular Weight480.22 g/mol
Exact Mass479.02
IUPAC Namedimethyl 2-[3-[3,4-dichloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate
SMILESCOC(=O)C1OC(c2cccc(-c3ncc(C(F)(F)F)c(Cl)c3Cl)c2)OC1C(=O)OC
InChIInChI=1S/C19H14Cl2F3NO6/c1-28-16(26)14-15(17(27)29-2)31-18(30-14)9-5-3-4-8(6-9)13-12(21)11(20)10(7-25-13)19(22,23)24/h3-7,14-15,18H,1-2H3
InChIKeyAQSQVMGLUOZLKG-UHFFFAOYSA-N
XLogP4.20
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.22
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[3,4-dichloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[3-[3,4-dichloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate (CID 67657999) is dimethyl 2-[3-[3,4-dichloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[3-[3,4-dichloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[3-[3,4-dichloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate is COC(=O)C1OC(c2cccc(-c3ncc(C(F)(F)F)c(Cl)c3Cl)c2)OC1C(=O)OC.
What is the InChIKey of dimethyl 2-[3-[3,4-dichloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is AQSQVMGLUOZLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3NO6/c1-28-16(26)14-15(17(27)29-2)31-18(30-14)9-5-3-4-8(6-9)13-12(21)11(20)10(7-25-13)19(22,23)24/h3-7,14-15,18H,1-2H3.
What are the key properties of dimethyl 2-[3-[3,4-dichloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
dimethyl 2-[3-[3,4-dichloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 480.22 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-[3,4-dichloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 67657999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).