1-(1-benzofuran-2-yl)-2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)ethanone

C20H15NO4 — CID 71963942

IUPAC1-(1-benzofuran-2-yl)-2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)ethanone
SMILESO=C(C=C1NCCc2cc3c(cc21)OCO3)c1cc2ccccc2o1
InChIInChI=1S/C20H15NO4/c22-16(18-8-13-3-1-2-4-17(13)25-18)10-15-14-9-20-19(23-11-24-20)7-12(14)5-6-21-15/h1-4,7-10,21H,5-6,11H2
InChIKeyBYIYRKYFVUWEHX-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.53
Rot. Bonds2

About 1-(1-benzofuran-2-yl)-2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)ethanone

1-(1-benzofuran-2-yl)-2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)ethanone (PubChem CID 71963942) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)ethanone.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)ethanone
PubChem CID71963942
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Name1-(1-benzofuran-2-yl)-2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)ethanone
SMILESO=C(C=C1NCCc2cc3c(cc21)OCO3)c1cc2ccccc2o1
InChIInChI=1S/C20H15NO4/c22-16(18-8-13-3-1-2-4-17(13)25-18)10-15-14-9-20-19(23-11-24-20)7-12(14)5-6-21-15/h1-4,7-10,21H,5-6,11H2
InChIKeyBYIYRKYFVUWEHX-UHFFFAOYSA-N
XLogP3.53
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)-1-pyridin-2-ylethanone
CID 71963957
6-(1-benzofuran-2-yl)-1,3-benzodioxole-5-carboxamide
CID 56708499
(3Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)propan-2-one
CID 98139416
2-(1,3-benzodioxol-5-ylmethylamino)-1-(1-benzofuran-2-yl)ethanone
CID 110824311
1-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 3907215
N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 2649687
1-(1-benzofuran-2-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone
CID 3334786
N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide
CID 775794
1-benzofuran-2-yl(piperidin-4-yl)methanone
CID 82275112
1-(1-benzofuran-2-yl)-2-[(2S)-piperidin-2-yl]ethanone
CID 129368395
1-(1-benzofuran-2-yl)ethanone
CID 15435
3-amino-1-(1-benzofuran-2-yl)propan-1-one
CID 82275110

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)ethanone?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)ethanone (CID 71963942) is 1-(1-benzofuran-2-yl)-2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)ethanone.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)ethanone?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)ethanone is O=C(C=C1NCCc2cc3c(cc21)OCO3)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)ethanone?
The InChIKey is BYIYRKYFVUWEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4/c22-16(18-8-13-3-1-2-4-17(13)25-18)10-15-14-9-20-19(23-11-24-20)7-12(14)5-6-21-15/h1-4,7-10,21H,5-6,11H2.
What are the key properties of 1-(1-benzofuran-2-yl)-2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)ethanone?
1-(1-benzofuran-2-yl)-2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)ethanone has a molecular weight of 333.34 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene)ethanone is sourced from PubChem (CID 71963942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).