3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-5-methoxybenzoic acid

C25H19F2NO6 — CID 58346989

IUPAC3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)c1
InChIInChI=1S/C25H19F2NO6/c1-32-18-10-14(9-15(11-18)23(30)31)19-4-2-3-17(28-19)13-22(29)24(7-8-24)16-5-6-20-21(12-16)34-25(26,27)33-20/h2-6,9-12H,7-8,13H2,1H3,(H,30,31)
InChIKeyAZQFDWBHQGKWEM-UHFFFAOYSA-N
MW467.42 g/mol
LogP4.62
Rot. Bonds7

About 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-5-methoxybenzoic acid

3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-5-methoxybenzoic acid (PubChem CID 58346989) has the molecular formula C25H19F2NO6 and a molecular weight of 467.42 g/mol. Its IUPAC name is 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-5-methoxybenzoic acid
PubChem CID58346989
Molecular FormulaC25H19F2NO6
Molecular Weight467.42 g/mol
Exact Mass467.12
IUPAC Name3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)c1
InChIInChI=1S/C25H19F2NO6/c1-32-18-10-14(9-15(11-18)23(30)31)19-4-2-3-17(28-19)13-22(29)24(7-8-24)16-5-6-20-21(12-16)34-25(26,27)33-20/h2-6,9-12H,7-8,13H2,1H3,(H,30,31)
InChIKeyAZQFDWBHQGKWEM-UHFFFAOYSA-N
XLogP4.62
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-5-methoxybenzoic acid?
The IUPAC name of 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-5-methoxybenzoic acid (CID 58346989) is 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-5-methoxybenzoic acid.
What is the SMILES notation for 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-5-methoxybenzoic acid?
The canonical SMILES for 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)c1.
What is the InChIKey of 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-5-methoxybenzoic acid?
The InChIKey is AZQFDWBHQGKWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO6/c1-32-18-10-14(9-15(11-18)23(30)31)19-4-2-3-17(28-19)13-22(29)24(7-8-24)16-5-6-20-21(12-16)34-25(26,27)33-20/h2-6,9-12H,7-8,13H2,1H3,(H,30,31).
What are the key properties of 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-5-methoxybenzoic acid?
3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-5-methoxybenzoic acid has a molecular weight of 467.42 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-5-methoxybenzoic acid is sourced from PubChem (CID 58346989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).