4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-ethyl-2-pyridinyl]benzoic acid

C26H21F2NO5 — CID 58347018

IUPAC4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-ethyl-2-pyridinyl]benzoic acid
SMILESCCc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H21F2NO5/c1-2-15-7-9-19(29-23(15)16-3-5-17(6-4-16)24(31)32)14-22(30)25(11-12-25)18-8-10-20-21(13-18)34-26(27,28)33-20/h3-10,13H,2,11-12,14H2,1H3,(H,31,32)
InChIKeyYVLPTRGJLKEITO-UHFFFAOYSA-N
MW465.45 g/mol
LogP5.17
Rot. Bonds7

About 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-ethyl-2-pyridinyl]benzoic acid

4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-ethyl-2-pyridinyl]benzoic acid (PubChem CID 58347018) has the molecular formula C26H21F2NO5 and a molecular weight of 465.45 g/mol. Its IUPAC name is 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-ethyl-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-ethyl-2-pyridinyl]benzoic acid
PubChem CID58347018
Molecular FormulaC26H21F2NO5
Molecular Weight465.45 g/mol
Exact Mass465.14
IUPAC Name4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-ethyl-2-pyridinyl]benzoic acid
SMILESCCc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H21F2NO5/c1-2-15-7-9-19(29-23(15)16-3-5-17(6-4-16)24(31)32)14-22(30)25(11-12-25)18-8-10-20-21(13-18)34-26(27,28)33-20/h3-10,13H,2,11-12,14H2,1H3,(H,31,32)
InChIKeyYVLPTRGJLKEITO-UHFFFAOYSA-N
XLogP5.17
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-ethyl-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-ethyl-2-pyridinyl]benzoic acid (CID 58347018) is 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-ethyl-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-ethyl-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-ethyl-2-pyridinyl]benzoic acid is CCc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-ethyl-2-pyridinyl]benzoic acid?
The InChIKey is YVLPTRGJLKEITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO5/c1-2-15-7-9-19(29-23(15)16-3-5-17(6-4-16)24(31)32)14-22(30)25(11-12-25)18-8-10-20-21(13-18)34-26(27,28)33-20/h3-10,13H,2,11-12,14H2,1H3,(H,31,32).
What are the key properties of 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-ethyl-2-pyridinyl]benzoic acid?
4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-ethyl-2-pyridinyl]benzoic acid has a molecular weight of 465.45 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-ethyl-2-pyridinyl]benzoic acid is sourced from PubChem (CID 58347018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).