3-[(2-benzhydryl-1,3-dioxoisoindol-4-yl)diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carbaldehyde;ethane;methoxyethane

C38H50N4O6 — CID 143746300

IUPAC3-[(2-benzhydryl-1,3-dioxoisoindol-4-yl)diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carbaldehyde;ethane;methoxyethane
SMILESCC.CC.CC.CC.CCOC.O=Cc1cc(=O)[nH]c(O)c1/N=N/c1cccc2c1C(=O)N(C(c1ccccc1)c1ccccc1)C2=O
InChIInChI=1S/C27H18N4O5.C3H8O.4C2H6/c32-15-18-14-21(33)28-25(34)23(18)30-29-20-13-7-12-19-22(20)27(36)31(26(19)35)24(16-8-3-1-4-9-16)17-10-5-2-6-11-17;1-3-4-2;4*1-2/h1-15,24H,(H2,28,33,34);3H2,1-2H3;4*1-2H3/b30-29+;;;;;
InChIKeyQZOFAYJJPFDFJF-IZADCPSVSA-N
MW658.84 g/mol
LogP9.45
Rot. Bonds7

About 3-[(2-benzhydryl-1,3-dioxoisoindol-4-yl)diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carbaldehyde;ethane;methoxyethane

3-[(2-benzhydryl-1,3-dioxoisoindol-4-yl)diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carbaldehyde;ethane;methoxyethane (PubChem CID 143746300) has the molecular formula C38H50N4O6 and a molecular weight of 658.84 g/mol. Its IUPAC name is 3-[(2-benzhydryl-1,3-dioxoisoindol-4-yl)diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carbaldehyde;ethane;methoxyethane.

Molecular Properties

Compound Name3-[(2-benzhydryl-1,3-dioxoisoindol-4-yl)diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carbaldehyde;ethane;methoxyethane
PubChem CID143746300
Molecular FormulaC38H50N4O6
Molecular Weight658.84 g/mol
Exact Mass658.37
IUPAC Name3-[(2-benzhydryl-1,3-dioxoisoindol-4-yl)diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carbaldehyde;ethane;methoxyethane
SMILESCC.CC.CC.CC.CCOC.O=Cc1cc(=O)[nH]c(O)c1/N=N/c1cccc2c1C(=O)N(C(c1ccccc1)c1ccccc1)C2=O
InChIInChI=1S/C27H18N4O5.C3H8O.4C2H6/c32-15-18-14-21(33)28-25(34)23(18)30-29-20-13-7-12-19-22(20)27(36)31(26(19)35)24(16-8-3-1-4-9-16)17-10-5-2-6-11-17;1-3-4-2;4*1-2/h1-15,24H,(H2,28,33,34);3H2,1-2H3;4*1-2H3/b30-29+;;;;;
InChIKeyQZOFAYJJPFDFJF-IZADCPSVSA-N
XLogP9.45
TPSA141.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.84
LogP ≤ 59.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(2-benzhydryl-1,3-dioxoisoindol-4-yl)diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carbaldehyde
CID 143746301
2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-4-[(4-methoxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]isoindole-1,3-dione
CID 143507895
4-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]-2-pentan-3-ylisoindole-1,3-dione
CID 143507947
4-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione;nickel(2+)
CID 159066696
2-[[2-(1-methoxybutan-2-yl)-1,3-dioxoisoindol-4-yl]diazenyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
CID 59482186
4-[(1-hydroxy-3-oxo-1,4-diphenylbut-1-en-2-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione
CID 154556530
4-[(3-methoxy-5-oxo-4-tricyclo[5.2.2.02,6]undeca-3,8-dienyl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione
CID 143507778
tert-butyl 2-cyano-2-[(1,3-dioxo-2-pentan-3-ylisoindol-4-yl)diazenyl]acetate
CID 91612512
6,13-dibenzhydryl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 4561521
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate
CID 135006822
4-(5-oxophenothiazin-10-yl)-2-(1-phenylethyl)isoindole-1,3-dione
CID 118972403
1-benzhydrylindole-2,3-dione;hexane
CID 174843666

Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzhydryl-1,3-dioxoisoindol-4-yl)diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carbaldehyde;ethane;methoxyethane?
The IUPAC name of 3-[(2-benzhydryl-1,3-dioxoisoindol-4-yl)diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carbaldehyde;ethane;methoxyethane (CID 143746300) is 3-[(2-benzhydryl-1,3-dioxoisoindol-4-yl)diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carbaldehyde;ethane;methoxyethane.
What is the SMILES notation for 3-[(2-benzhydryl-1,3-dioxoisoindol-4-yl)diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carbaldehyde;ethane;methoxyethane?
The canonical SMILES for 3-[(2-benzhydryl-1,3-dioxoisoindol-4-yl)diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carbaldehyde;ethane;methoxyethane is CC.CC.CC.CC.CCOC.O=Cc1cc(=O)[nH]c(O)c1/N=N/c1cccc2c1C(=O)N(C(c1ccccc1)c1ccccc1)C2=O.
What is the InChIKey of 3-[(2-benzhydryl-1,3-dioxoisoindol-4-yl)diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carbaldehyde;ethane;methoxyethane?
The InChIKey is QZOFAYJJPFDFJF-IZADCPSVSA-N. The full InChI is InChI=1S/C27H18N4O5.C3H8O.4C2H6/c32-15-18-14-21(33)28-25(34)23(18)30-29-20-13-7-12-19-22(20)27(36)31(26(19)35)24(16-8-3-1-4-9-16)17-10-5-2-6-11-17;1-3-4-2;4*1-2/h1-15,24H,(H2,28,33,34);3H2,1-2H3;4*1-2H3/b30-29+;;;;;.
What are the key properties of 3-[(2-benzhydryl-1,3-dioxoisoindol-4-yl)diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carbaldehyde;ethane;methoxyethane?
3-[(2-benzhydryl-1,3-dioxoisoindol-4-yl)diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carbaldehyde;ethane;methoxyethane has a molecular weight of 658.84 g/mol, XLogP of 9.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzhydryl-1,3-dioxoisoindol-4-yl)diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carbaldehyde;ethane;methoxyethane is sourced from PubChem (CID 143746300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).