1-(1,3-benzodioxol-5-yl)-2-phenyl-2-pyridin-2-ylethanone

C20H15NO3 — CID 90680436

IUPAC1-(1,3-benzodioxol-5-yl)-2-phenyl-2-pyridin-2-ylethanone
SMILESO=C(c1ccc2c(c1)OCO2)C(c1ccccc1)c1ccccn1
InChIInChI=1S/C20H15NO3/c22-20(15-9-10-17-18(12-15)24-13-23-17)19(14-6-2-1-3-7-14)16-8-4-5-11-21-16/h1-12,19H,13H2
InChIKeySLGRKAIJSYKFTG-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.83
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-phenyl-2-pyridin-2-ylethanone

1-(1,3-benzodioxol-5-yl)-2-phenyl-2-pyridin-2-ylethanone (PubChem CID 90680436) has the molecular formula C20H15NO3 and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-phenyl-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-phenyl-2-pyridin-2-ylethanone
PubChem CID90680436
Molecular FormulaC20H15NO3
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-phenyl-2-pyridin-2-ylethanone
SMILESO=C(c1ccc2c(c1)OCO2)C(c1ccccc1)c1ccccn1
InChIInChI=1S/C20H15NO3/c22-20(15-9-10-17-18(12-15)24-13-23-17)19(14-6-2-1-3-7-14)16-8-4-5-11-21-16/h1-12,19H,13H2
InChIKeySLGRKAIJSYKFTG-UHFFFAOYSA-N
XLogP3.83
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Liriodenine
CID 10144
Papaveraldine
CID 96932
6'-(2-(1-(Pyridin-2-ylmethyl)piperidin-4-yl)ethyl)spiro[cyClopropane-1,5'-[1,3]dioxolo[4,5-f]isoindol]-7'(6'H)-one
CID 72707125
Lanuginosine
CID 97622
1-(1,3-Benzodioxol-5-yl)-2-pyridin-2-ylsulfanylethanone
CID 686441
Pseudocoralyne
CID 72351
(2E)-5-Methoxy-2-(pyridin-2-ylmethylidene)-2,3-dihydro-1Hinden-1-one (11d)
CID 122172777
(2E)-2-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one bromide
CID 137651178
ST51003480
CID 5336233
(E)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 5717398
(2Z)-6-methoxy-2-(pyridin-2-ylmethylene)-3,4-dihydronaphthalen-1(2H)-one
CID 5803693
N-(3-pyridinylmethyl)-1,3-benzodioxole-5-carboxamide
CID 654053

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-phenyl-2-pyridin-2-ylethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-phenyl-2-pyridin-2-ylethanone (CID 90680436) is 1-(1,3-benzodioxol-5-yl)-2-phenyl-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-phenyl-2-pyridin-2-ylethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-phenyl-2-pyridin-2-ylethanone is O=C(c1ccc2c(c1)OCO2)C(c1ccccc1)c1ccccn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-phenyl-2-pyridin-2-ylethanone?
The InChIKey is SLGRKAIJSYKFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3/c22-20(15-9-10-17-18(12-15)24-13-23-17)19(14-6-2-1-3-7-14)16-8-4-5-11-21-16/h1-12,19H,13H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-phenyl-2-pyridin-2-ylethanone?
1-(1,3-benzodioxol-5-yl)-2-phenyl-2-pyridin-2-ylethanone has a molecular weight of 317.34 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-phenyl-2-pyridin-2-ylethanone is sourced from PubChem (CID 90680436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).