1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethoxyphenyl)-5-methyl-2-pyridinyl]ethanone

C26H23F2NO4 — CID 58347334

IUPAC1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethoxyphenyl)-5-methyl-2-pyridinyl]ethanone
SMILESCCOc1ccc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)cc1
InChIInChI=1S/C26H23F2NO4/c1-3-31-20-9-5-17(6-10-20)24-16(2)4-8-19(29-24)15-23(30)25(12-13-25)18-7-11-21-22(14-18)33-26(27,28)32-21/h4-11,14H,3,12-13,15H2,1-2H3
InChIKeyFOQXHUFVAIFGCF-UHFFFAOYSA-N
MW451.47 g/mol
LogP5.62
Rot. Bonds7

About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethoxyphenyl)-5-methyl-2-pyridinyl]ethanone

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethoxyphenyl)-5-methyl-2-pyridinyl]ethanone (PubChem CID 58347334) has the molecular formula C26H23F2NO4 and a molecular weight of 451.47 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethoxyphenyl)-5-methyl-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethoxyphenyl)-5-methyl-2-pyridinyl]ethanone
PubChem CID58347334
Molecular FormulaC26H23F2NO4
Molecular Weight451.47 g/mol
Exact Mass451.16
IUPAC Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethoxyphenyl)-5-methyl-2-pyridinyl]ethanone
SMILESCCOc1ccc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)cc1
InChIInChI=1S/C26H23F2NO4/c1-3-31-20-9-5-17(6-10-20)24-16(2)4-8-19(29-24)15-23(30)25(12-13-25)18-7-11-21-22(14-18)33-26(27,28)32-21/h4-11,14H,3,12-13,15H2,1-2H3
InChIKeyFOQXHUFVAIFGCF-UHFFFAOYSA-N
XLogP5.62
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethoxyphenyl)-5-methyl-2-pyridinyl]ethanone with MolForge

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Related Compounds

6-(4-Benzo[1,3]dioxol-5-yl-6-phenyl-pyridin-2-yloxy)-hexanoic acid
CID 9865985
6-(4-Benzo[1,3]dioxol-5-yl-6-phenyl-pyridin-2-yloxy)-2-methyl-hexanoic acid
CID 10364772
6-(4-Benzo[1,3]dioxol-5-yl-6-phenyl-pyridin-2-yloxy)-2,2-dimethyl-hexanoic acid
CID 10477988
2-[(3E)-3-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylidene]-6-fluoroinden-1-yl]acetic acid
CID 70696947
3-[3-Ethoxy-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]pyridin-3-yl]methoxy]phenyl]propanoic acid
CID 21935821
2-[2-(1,3-Benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]pyridin-4-yl]-4-methylpentanoic acid
CID 45101381
1-[6-Ethoxy-5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one
CID 58190227
1-[6-Ethoxy-5-(4-ethoxyphenyl)-2-pyridinyl]-4-(3-fluorophenyl)butan-2-one
CID 58190252
3-[6-[2-[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-5-methoxybenzoic acid
CID 58346989
N-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide
CID 58346995
4-[6-[2-[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzoic acid
CID 58346998
1-[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone
CID 58347003

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethoxyphenyl)-5-methyl-2-pyridinyl]ethanone?
The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethoxyphenyl)-5-methyl-2-pyridinyl]ethanone (CID 58347334) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethoxyphenyl)-5-methyl-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethoxyphenyl)-5-methyl-2-pyridinyl]ethanone?
The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethoxyphenyl)-5-methyl-2-pyridinyl]ethanone is CCOc1ccc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)cc1.
What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethoxyphenyl)-5-methyl-2-pyridinyl]ethanone?
The InChIKey is FOQXHUFVAIFGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2NO4/c1-3-31-20-9-5-17(6-10-20)24-16(2)4-8-19(29-24)15-23(30)25(12-13-25)18-7-11-21-22(14-18)33-26(27,28)32-21/h4-11,14H,3,12-13,15H2,1-2H3.
What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethoxyphenyl)-5-methyl-2-pyridinyl]ethanone?
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethoxyphenyl)-5-methyl-2-pyridinyl]ethanone has a molecular weight of 451.47 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethoxyphenyl)-5-methyl-2-pyridinyl]ethanone is sourced from PubChem (CID 58347334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).