1-(2-chlorophenyl)-4-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butane-1,4-dione

C20H18ClNO4 — CID 110607362

IUPAC1-(2-chlorophenyl)-4-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCc2cc3c(cc2C1)OCO3)c1ccccc1Cl
InChIInChI=1S/C20H18ClNO4/c21-16-4-2-1-3-15(16)17(23)5-6-20(24)22-8-7-13-9-18-19(26-12-25-18)10-14(13)11-22/h1-4,9-10H,5-8,11-12H2
InChIKeyZTRSUBIUUPYGAU-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.62
Rot. Bonds4

About 1-(2-chlorophenyl)-4-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butane-1,4-dione

1-(2-chlorophenyl)-4-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butane-1,4-dione (PubChem CID 110607362) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butane-1,4-dione
PubChem CID110607362
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name1-(2-chlorophenyl)-4-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCc2cc3c(cc2C1)OCO3)c1ccccc1Cl
InChIInChI=1S/C20H18ClNO4/c21-16-4-2-1-3-15(16)17(23)5-6-20(24)22-8-7-13-9-18-19(26-12-25-18)10-14(13)11-22/h1-4,9-10H,5-8,11-12H2
InChIKeyZTRSUBIUUPYGAU-UHFFFAOYSA-N
XLogP3.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-4-(2-fluorophenyl)butan-1-one
CID 110607358
1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3,3-dimethylbutan-1-one
CID 110409632
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 18121374
3-cyclopropyl-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-phenylpropan-1-one
CID 110616125
(E)-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-methyl-3-phenylprop-2-en-1-one
CID 110616132
(1-benzoylpiperidin-4-yl)-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
CID 110616130
3-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 91913415
2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)ethanone
CID 86101978
1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone
CID 110607338
2-[3-(2-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110632522
1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 110414748
2-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 154746730

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butane-1,4-dione?
The IUPAC name of 1-(2-chlorophenyl)-4-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butane-1,4-dione (CID 110607362) is 1-(2-chlorophenyl)-4-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butane-1,4-dione.
What is the SMILES notation for 1-(2-chlorophenyl)-4-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butane-1,4-dione?
The canonical SMILES for 1-(2-chlorophenyl)-4-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butane-1,4-dione is O=C(CCC(=O)N1CCc2cc3c(cc2C1)OCO3)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-4-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butane-1,4-dione?
The InChIKey is ZTRSUBIUUPYGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c21-16-4-2-1-3-15(16)17(23)5-6-20(24)22-8-7-13-9-18-19(26-12-25-18)10-14(13)11-22/h1-4,9-10H,5-8,11-12H2.
What are the key properties of 1-(2-chlorophenyl)-4-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butane-1,4-dione?
1-(2-chlorophenyl)-4-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butane-1,4-dione has a molecular weight of 371.82 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butane-1,4-dione is sourced from PubChem (CID 110607362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).