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

C22H19NO3 — CID 102294745

IUPAC2-butyl-5-hydroxy-7-phenylbenzo[de]isoquinoline-1,6-dione
SMILESCCCCn1cc2c3c(c(-c4ccccc4)ccc3c1=O)C(=O)C(O)=C2
InChIInChI=1S/C22H19NO3/c1-2-3-11-23-13-15-12-18(24)21(25)20-16(14-7-5-4-6-8-14)9-10-17(19(15)20)22(23)26/h4-10,12-13,24H,2-3,11H2,1H3
InChIKeyYPHBYPBCEXTGDG-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.56
Rot. Bonds4

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

2-butyl-5-hydroxy-7-phenylbenzo[de]isoquinoline-1,6-dione (PubChem CID 102294745) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-butyl-5-hydroxy-7-phenylbenzo[de]isoquinoline-1,6-dione.

Molecular Properties

Compound Name2-butyl-5-hydroxy-7-phenylbenzo[de]isoquinoline-1,6-dione
PubChem CID102294745
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name2-butyl-5-hydroxy-7-phenylbenzo[de]isoquinoline-1,6-dione
SMILESCCCCn1cc2c3c(c(-c4ccccc4)ccc3c1=O)C(=O)C(O)=C2
InChIInChI=1S/C22H19NO3/c1-2-3-11-23-13-15-12-18(24)21(25)20-16(14-7-5-4-6-8-14)9-10-17(19(15)20)22(23)26/h4-10,12-13,24H,2-3,11H2,1H3
InChIKeyYPHBYPBCEXTGDG-UHFFFAOYSA-N
XLogP4.56
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
(2S)-2,6-bis(5-hydroxy-1,6-dioxo-7-phenylbenzo[de]isoquinolin-2-yl)hexanoic acid
CID 145989959
(2R)-2-(5-hydroxy-1,6-dioxo-7-phenylbenzo[de]isoquinolin-2-yl)-3-phenylpropanoic acid
CID 145990011
(2S)-2-(5-hydroxy-1,6-dioxo-7-phenylbenzo[de]isoquinolin-2-yl)-4-methylsulfanylbutanoic acid
CID 145990957
2-Butyl-5-methoxy-7-phenylbenzo[de]isoquinoline-1,6-dione
CID 11783331
2-(6-Methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)acetic acid
CID 71600567

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-hydroxy-7-phenylbenzo[de]isoquinoline-1,6-dione?
The IUPAC name of 2-butyl-5-hydroxy-7-phenylbenzo[de]isoquinoline-1,6-dione (CID 102294745) is 2-butyl-5-hydroxy-7-phenylbenzo[de]isoquinoline-1,6-dione.
What is the SMILES notation for 2-butyl-5-hydroxy-7-phenylbenzo[de]isoquinoline-1,6-dione?
The canonical SMILES for 2-butyl-5-hydroxy-7-phenylbenzo[de]isoquinoline-1,6-dione is CCCCn1cc2c3c(c(-c4ccccc4)ccc3c1=O)C(=O)C(O)=C2.
What is the InChIKey of 2-butyl-5-hydroxy-7-phenylbenzo[de]isoquinoline-1,6-dione?
The InChIKey is YPHBYPBCEXTGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-2-3-11-23-13-15-12-18(24)21(25)20-16(14-7-5-4-6-8-14)9-10-17(19(15)20)22(23)26/h4-10,12-13,24H,2-3,11H2,1H3.
What are the key properties of 2-butyl-5-hydroxy-7-phenylbenzo[de]isoquinoline-1,6-dione?
2-butyl-5-hydroxy-7-phenylbenzo[de]isoquinoline-1,6-dione has a molecular weight of 345.40 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-hydroxy-7-phenylbenzo[de]isoquinoline-1,6-dione is sourced from PubChem (CID 102294745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).