methyl 2,2-difluoro-7-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate

C16H12F2O4 — CID 122205290

IUPACmethyl 2,2-difluoro-7-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(c(-c3ccc(C)cc3)c1)OC(F)(F)O2
InChIInChI=1S/C16H12F2O4/c1-9-3-5-10(6-4-9)12-7-11(15(19)20-2)8-13-14(12)22-16(17,18)21-13/h3-8H,1-2H3
InChIKeyTXUBXEAFBQZZST-UHFFFAOYSA-N
MW306.26 g/mol
LogP3.77
Rot. Bonds2

About methyl 2,2-difluoro-7-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate

methyl 2,2-difluoro-7-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate (PubChem CID 122205290) has the molecular formula C16H12F2O4 and a molecular weight of 306.26 g/mol. Its IUPAC name is methyl 2,2-difluoro-7-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-7-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate
PubChem CID122205290
Molecular FormulaC16H12F2O4
Molecular Weight306.26 g/mol
Exact Mass306.07
IUPAC Namemethyl 2,2-difluoro-7-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(c(-c3ccc(C)cc3)c1)OC(F)(F)O2
InChIInChI=1S/C16H12F2O4/c1-9-3-5-10(6-4-9)12-7-11(15(19)20-2)8-13-14(12)22-16(17,18)21-13/h3-8H,1-2H3
InChIKeyTXUBXEAFBQZZST-UHFFFAOYSA-N
XLogP3.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate
CID 162609009
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-methylbenzoate
CID 143667163
methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502
methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905
methyl 7-hydroxy-2-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate
CID 58302915
dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate
CID 15533553
methyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate
CID 18989164
methyl 3-formyl-4-(4-methylphenyl)benzoate
CID 156580319
methyl 2,2-difluoro-7-methyl-8H-[1,3]dioxolo[4,5-h][1,4]benzoxazine-5-carboxylate
CID 169152769
methyl 4-(2,5-dimethylfuran-3-yl)benzoate
CID 102481720

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-7-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 2,2-difluoro-7-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate (CID 122205290) is methyl 2,2-difluoro-7-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 2,2-difluoro-7-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 2,2-difluoro-7-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc2c(c(-c3ccc(C)cc3)c1)OC(F)(F)O2.
What is the InChIKey of methyl 2,2-difluoro-7-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate?
The InChIKey is TXUBXEAFBQZZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2O4/c1-9-3-5-10(6-4-9)12-7-11(15(19)20-2)8-13-14(12)22-16(17,18)21-13/h3-8H,1-2H3.
What are the key properties of methyl 2,2-difluoro-7-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate?
methyl 2,2-difluoro-7-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate has a molecular weight of 306.26 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-7-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 122205290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).