1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxybenzoyl)-2-pyridinyl]ethanone

C25H19F2NO5 — CID 158332254

IUPAC1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxybenzoyl)-2-pyridinyl]ethanone
SMILESCOc1ccccc1C(=O)c1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1
InChIInChI=1S/C25H19F2NO5/c1-31-19-5-3-2-4-18(19)23(30)15-6-8-17(28-14-15)13-22(29)24(10-11-24)16-7-9-20-21(12-16)33-25(26,27)32-20/h2-9,12,14H,10-11,13H2,1H3
InChIKeyGQDQOGSCQRSWNE-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.49
Rot. Bonds7

About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxybenzoyl)-2-pyridinyl]ethanone

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxybenzoyl)-2-pyridinyl]ethanone (PubChem CID 158332254) has the molecular formula C25H19F2NO5 and a molecular weight of 451.43 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxybenzoyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxybenzoyl)-2-pyridinyl]ethanone
PubChem CID158332254
Molecular FormulaC25H19F2NO5
Molecular Weight451.43 g/mol
Exact Mass451.12
IUPAC Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxybenzoyl)-2-pyridinyl]ethanone
SMILESCOc1ccccc1C(=O)c1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1
InChIInChI=1S/C25H19F2NO5/c1-31-19-5-3-2-4-18(19)23(30)15-6-8-17(28-14-15)13-22(29)24(10-11-24)16-7-9-20-21(12-16)33-25(26,27)32-20/h2-9,12,14H,10-11,13H2,1H3
InChIKeyGQDQOGSCQRSWNE-UHFFFAOYSA-N
XLogP4.49
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3,4-dimethoxyphenyl)-2-pyridinyl]ethanone
CID 58347066
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-ethyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethanone
CID 157165152
4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]benzoic acid
CID 58347322
2-[6-(3-acetyl-2-methylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
CID 58347136
[[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-(2-methoxyphenyl)methyl] methanesulfonate
CID 157468124
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]ethanone
CID 147471865
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-iodoethanone
CID 88899532
methyl 6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate
CID 58347110
2-[6-(3-acetyl-4-methylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
CID 58347086
2-[2-tert-butyl-1-(2-hydroxyethyl)pyrrolo[2,3-c]pyridin-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
CID 159960224
2-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;molecular hydrogen
CID 158089108
3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-5-hydroxybenzaldehyde
CID 91210639

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxybenzoyl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxybenzoyl)-2-pyridinyl]ethanone (CID 158332254) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxybenzoyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxybenzoyl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxybenzoyl)-2-pyridinyl]ethanone is COc1ccccc1C(=O)c1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1.
What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxybenzoyl)-2-pyridinyl]ethanone?
The InChIKey is GQDQOGSCQRSWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO5/c1-31-19-5-3-2-4-18(19)23(30)15-6-8-17(28-14-15)13-22(29)24(10-11-24)16-7-9-20-21(12-16)33-25(26,27)32-20/h2-9,12,14H,10-11,13H2,1H3.
What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxybenzoyl)-2-pyridinyl]ethanone?
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxybenzoyl)-2-pyridinyl]ethanone has a molecular weight of 451.43 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-methoxybenzoyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 158332254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).