3-cyclopropyloxy-6-(3,4-difluoro-2-methoxyphenoxy)-2-fluorobenzoic acid

C17H13F3O5 — CID 154645221

IUPAC3-cyclopropyloxy-6-(3,4-difluoro-2-methoxyphenoxy)-2-fluorobenzoic acid
SMILESCOc1c(Oc2ccc(OC3CC3)c(F)c2C(=O)O)ccc(F)c1F
InChIInChI=1S/C17H13F3O5/c1-23-16-12(5-4-9(18)14(16)19)25-10-6-7-11(24-8-2-3-8)15(20)13(10)17(21)22/h4-8H,2-3H2,1H3,(H,21,22)
InChIKeyWDFBXOWIMVCSHK-UHFFFAOYSA-N
MW354.28 g/mol
LogP4.14
Rot. Bonds6

About 3-cyclopropyloxy-6-(3,4-difluoro-2-methoxyphenoxy)-2-fluorobenzoic acid

3-cyclopropyloxy-6-(3,4-difluoro-2-methoxyphenoxy)-2-fluorobenzoic acid (PubChem CID 154645221) has the molecular formula C17H13F3O5 and a molecular weight of 354.28 g/mol. Its IUPAC name is 3-cyclopropyloxy-6-(3,4-difluoro-2-methoxyphenoxy)-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-cyclopropyloxy-6-(3,4-difluoro-2-methoxyphenoxy)-2-fluorobenzoic acid
PubChem CID154645221
Molecular FormulaC17H13F3O5
Molecular Weight354.28 g/mol
Exact Mass354.07
IUPAC Name3-cyclopropyloxy-6-(3,4-difluoro-2-methoxyphenoxy)-2-fluorobenzoic acid
SMILESCOc1c(Oc2ccc(OC3CC3)c(F)c2C(=O)O)ccc(F)c1F
InChIInChI=1S/C17H13F3O5/c1-23-16-12(5-4-9(18)14(16)19)25-10-6-7-11(24-8-2-3-8)15(20)13(10)17(21)22/h4-8H,2-3H2,1H3,(H,21,22)
InChIKeyWDFBXOWIMVCSHK-UHFFFAOYSA-N
XLogP4.14
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyloxy-6-(3,4-difluoro-2-methoxyphenoxy)-2-fluorobenzoic acid?
The IUPAC name of 3-cyclopropyloxy-6-(3,4-difluoro-2-methoxyphenoxy)-2-fluorobenzoic acid (CID 154645221) is 3-cyclopropyloxy-6-(3,4-difluoro-2-methoxyphenoxy)-2-fluorobenzoic acid.
What is the SMILES notation for 3-cyclopropyloxy-6-(3,4-difluoro-2-methoxyphenoxy)-2-fluorobenzoic acid?
The canonical SMILES for 3-cyclopropyloxy-6-(3,4-difluoro-2-methoxyphenoxy)-2-fluorobenzoic acid is COc1c(Oc2ccc(OC3CC3)c(F)c2C(=O)O)ccc(F)c1F.
What is the InChIKey of 3-cyclopropyloxy-6-(3,4-difluoro-2-methoxyphenoxy)-2-fluorobenzoic acid?
The InChIKey is WDFBXOWIMVCSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O5/c1-23-16-12(5-4-9(18)14(16)19)25-10-6-7-11(24-8-2-3-8)15(20)13(10)17(21)22/h4-8H,2-3H2,1H3,(H,21,22).
What are the key properties of 3-cyclopropyloxy-6-(3,4-difluoro-2-methoxyphenoxy)-2-fluorobenzoic acid?
3-cyclopropyloxy-6-(3,4-difluoro-2-methoxyphenoxy)-2-fluorobenzoic acid has a molecular weight of 354.28 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyloxy-6-(3,4-difluoro-2-methoxyphenoxy)-2-fluorobenzoic acid is sourced from PubChem (CID 154645221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).