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

C26H21F2NO5 — CID 58347020

IUPAC4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1nc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)ccc1C
InChIInChI=1S/C26H21F2NO5/c1-14-3-6-18(29-23(14)19-7-4-16(24(31)32)11-15(19)2)13-22(30)25(9-10-25)17-5-8-20-21(12-17)34-26(27,28)33-20/h3-8,11-12H,9-10,13H2,1-2H3,(H,31,32)
InChIKeyREDCGANGKWDAMZ-UHFFFAOYSA-N
MW465.45 g/mol
LogP5.23
Rot. Bonds6

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

4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3-methylbenzoic acid (PubChem CID 58347020) 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-methyl-2-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3-methylbenzoic acid
PubChem CID58347020
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-methyl-2-pyridinyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1nc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)ccc1C
InChIInChI=1S/C26H21F2NO5/c1-14-3-6-18(29-23(14)19-7-4-16(24(31)32)11-15(19)2)13-22(30)25(9-10-25)17-5-8-20-21(12-17)34-26(27,28)33-20/h3-8,11-12H,9-10,13H2,1-2H3,(H,31,32)
InChIKeyREDCGANGKWDAMZ-UHFFFAOYSA-N
XLogP5.23
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 55.23
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-methyl-2-pyridinyl]-3-methylbenzoic acid?
The IUPAC name of 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3-methylbenzoic acid (CID 58347020) is 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1nc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)ccc1C.
What is the InChIKey of 4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3-methylbenzoic acid?
The InChIKey is REDCGANGKWDAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO5/c1-14-3-6-18(29-23(14)19-7-4-16(24(31)32)11-15(19)2)13-22(30)25(9-10-25)17-5-8-20-21(12-17)34-26(27,28)33-20/h3-8,11-12H,9-10,13H2,1-2H3,(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-methyl-2-pyridinyl]-3-methylbenzoic acid?
4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3-methylbenzoic acid has a molecular weight of 465.45 g/mol, XLogP of 5.23, 6 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-methyl-2-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 58347020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).