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

C25H19F2NO6 — CID 58347035

IUPAC3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2CO)c1
InChIInChI=1S/C25H19F2NO6/c26-25(27)33-19-7-5-17(11-20(19)34-25)24(8-9-24)21(30)12-18-6-4-16(13-29)22(28-18)14-2-1-3-15(10-14)23(31)32/h1-7,10-11,29H,8-9,12-13H2,(H,31,32)
InChIKeyMMLDWEFUOCJNGG-UHFFFAOYSA-N
MW467.42 g/mol
LogP4.10
Rot. Bonds7

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

3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid (PubChem CID 58347035) 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]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid
PubChem CID58347035
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]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2CO)c1
InChIInChI=1S/C25H19F2NO6/c26-25(27)33-19-7-5-17(11-20(19)34-25)24(8-9-24)21(30)12-18-6-4-16(13-29)22(28-18)14-2-1-3-15(10-14)23(31)32/h1-7,10-11,29H,8-9,12-13H2,(H,31,32)
InChIKeyMMLDWEFUOCJNGG-UHFFFAOYSA-N
XLogP4.10
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 54.10
H-Bond Donors ≤ 52
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]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid?
The IUPAC name of 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid (CID 58347035) is 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid?
The canonical SMILES for 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid is O=C(O)c1cccc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2CO)c1.
What is the InChIKey of 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid?
The InChIKey is MMLDWEFUOCJNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO6/c26-25(27)33-19-7-5-17(11-20(19)34-25)24(8-9-24)21(30)12-18-6-4-16(13-29)22(28-18)14-2-1-3-15(10-14)23(31)32/h1-7,10-11,29H,8-9,12-13H2,(H,31,32).
What are the key properties of 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid?
3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid has a molecular weight of 467.42 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 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]-3-(hydroxymethyl)-2-pyridinyl]benzoic acid is sourced from PubChem (CID 58347035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).