methyl 3-(difluoromethoxy)-4-methoxybenzoate

C10H10F2O4 — CID 147119393

IUPACmethyl 3-(difluoromethoxy)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C10H10F2O4/c1-14-7-4-3-6(9(13)15-2)5-8(7)16-10(11)12/h3-5,10H,1-2H3
InChIKeyBOBDKOHVOIHDEU-UHFFFAOYSA-N
MW232.18 g/mol
LogP2.08
Rot. Bonds4

About methyl 3-(difluoromethoxy)-4-methoxybenzoate

methyl 3-(difluoromethoxy)-4-methoxybenzoate (PubChem CID 147119393) has the molecular formula C10H10F2O4 and a molecular weight of 232.18 g/mol. Its IUPAC name is methyl 3-(difluoromethoxy)-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(difluoromethoxy)-4-methoxybenzoate
PubChem CID147119393
Molecular FormulaC10H10F2O4
Molecular Weight232.18 g/mol
Exact Mass232.05
IUPAC Namemethyl 3-(difluoromethoxy)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C10H10F2O4/c1-14-7-4-3-6(9(13)15-2)5-8(7)16-10(11)12/h3-5,10H,1-2H3
InChIKeyBOBDKOHVOIHDEU-UHFFFAOYSA-N
XLogP2.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.18
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(difluoromethoxy)-4-methoxybenzoate?
The IUPAC name of methyl 3-(difluoromethoxy)-4-methoxybenzoate (CID 147119393) is methyl 3-(difluoromethoxy)-4-methoxybenzoate.
What is the SMILES notation for methyl 3-(difluoromethoxy)-4-methoxybenzoate?
The canonical SMILES for methyl 3-(difluoromethoxy)-4-methoxybenzoate is COC(=O)c1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of methyl 3-(difluoromethoxy)-4-methoxybenzoate?
The InChIKey is BOBDKOHVOIHDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O4/c1-14-7-4-3-6(9(13)15-2)5-8(7)16-10(11)12/h3-5,10H,1-2H3.
What are the key properties of methyl 3-(difluoromethoxy)-4-methoxybenzoate?
methyl 3-(difluoromethoxy)-4-methoxybenzoate has a molecular weight of 232.18 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(difluoromethoxy)-4-methoxybenzoate is sourced from PubChem (CID 147119393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).