2-butyl-5-methoxy-7-phenylbenzo[de]isoquinoline-1,6-dione

C23H21NO3 — CID 11783331

IUPAC2-butyl-5-methoxy-7-phenylbenzo[de]isoquinoline-1,6-dione
SMILESCCCCn1cc2c3c(c(-c4ccccc4)ccc3c1=O)C(=O)C(OC)=C2
InChIInChI=1S/C23H21NO3/c1-3-4-12-24-14-16-13-19(27-2)22(25)21-17(15-8-6-5-7-9-15)10-11-18(20(16)21)23(24)26/h5-11,13-14H,3-4,12H2,1-2H3
InChIKeyHWVYVDAOGDYGBR-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.65
Rot. Bonds5

About 2-butyl-5-methoxy-7-phenylbenzo[de]isoquinoline-1,6-dione

2-butyl-5-methoxy-7-phenylbenzo[de]isoquinoline-1,6-dione (PubChem CID 11783331) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-butyl-5-methoxy-7-phenylbenzo[de]isoquinoline-1,6-dione.

Molecular Properties

Compound Name2-butyl-5-methoxy-7-phenylbenzo[de]isoquinoline-1,6-dione
PubChem CID11783331
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name2-butyl-5-methoxy-7-phenylbenzo[de]isoquinoline-1,6-dione
SMILESCCCCn1cc2c3c(c(-c4ccccc4)ccc3c1=O)C(=O)C(OC)=C2
InChIInChI=1S/C23H21NO3/c1-3-4-12-24-14-16-13-19(27-2)22(25)21-17(15-8-6-5-7-9-15)10-11-18(20(16)21)23(24)26/h5-11,13-14H,3-4,12H2,1-2H3
InChIKeyHWVYVDAOGDYGBR-UHFFFAOYSA-N
XLogP4.65
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-butyl-5-methoxy-7-phenylbenzo[de]isoquinoline-1,6-dione with MolForge

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Related Compounds

5-Hydroxy-2-(2-hydroxyethyl)-7-phenyl-1h-benzo[de]isoquinoline-1,6(2h)-dione
CID 292294
(2R)-2-(5-methoxy-1,6-dioxo-7-phenylbenzo[de]isoquinolin-2-yl)-4-methylpentanoic acid
CID 145979499
(2R)-2-(5-hydroxy-1,6-dioxo-7-phenylbenzo[de]isoquinolin-2-yl)-4-methylpentanoic acid
CID 145980026
(2S)-2-(5-hydroxy-1,6-dioxo-7-phenylbenzo[de]isoquinolin-2-yl)-3-phenylpropanoic acid
CID 145981345
(2S)-2-(5-hydroxy-1,6-dioxo-7-phenylbenzo[de]isoquinolin-2-yl)-4-methylpentanoic acid
CID 145987691
(2S)-2-(5-methoxy-1,6-dioxo-7-phenylbenzo[de]isoquinolin-2-yl)-3-phenylpropanoic acid
CID 145988562
(2R)-2-(5-methoxy-1,6-dioxo-7-phenylbenzo[de]isoquinolin-2-yl)-3-phenylpropanoic acid
CID 145988649
(2R)-2-(5-hydroxy-1,6-dioxo-7-phenylbenzo[de]isoquinolin-2-yl)-3-phenylpropanoic acid
CID 145990011
N-[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]benzamide
CID 57380655
N-[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide
CID 57380657
Methyl 2-(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetate
CID 71600823
4-Acetyl-2-methyl-6-phenylisoquinolin-1-one
CID 145987948

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-methoxy-7-phenylbenzo[de]isoquinoline-1,6-dione?
The IUPAC name of 2-butyl-5-methoxy-7-phenylbenzo[de]isoquinoline-1,6-dione (CID 11783331) is 2-butyl-5-methoxy-7-phenylbenzo[de]isoquinoline-1,6-dione.
What is the SMILES notation for 2-butyl-5-methoxy-7-phenylbenzo[de]isoquinoline-1,6-dione?
The canonical SMILES for 2-butyl-5-methoxy-7-phenylbenzo[de]isoquinoline-1,6-dione is CCCCn1cc2c3c(c(-c4ccccc4)ccc3c1=O)C(=O)C(OC)=C2.
What is the InChIKey of 2-butyl-5-methoxy-7-phenylbenzo[de]isoquinoline-1,6-dione?
The InChIKey is HWVYVDAOGDYGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-3-4-12-24-14-16-13-19(27-2)22(25)21-17(15-8-6-5-7-9-15)10-11-18(20(16)21)23(24)26/h5-11,13-14H,3-4,12H2,1-2H3.
What are the key properties of 2-butyl-5-methoxy-7-phenylbenzo[de]isoquinoline-1,6-dione?
2-butyl-5-methoxy-7-phenylbenzo[de]isoquinoline-1,6-dione has a molecular weight of 359.43 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-methoxy-7-phenylbenzo[de]isoquinoline-1,6-dione is sourced from PubChem (CID 11783331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).