4-[(1-hydroxy-3-oxo-1,4-diphenylbut-1-en-2-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione

C29H27N3O4 — CID 154556530

IUPAC4-[(1-hydroxy-3-oxo-1,4-diphenylbut-1-en-2-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione
SMILESCCC(CC)N1C(=O)c2cccc(/N=N/C(C(=O)Cc3ccccc3)=C(O)c3ccccc3)c2C1=O
InChIInChI=1S/C29H27N3O4/c1-3-21(4-2)32-28(35)22-16-11-17-23(25(22)29(32)36)30-31-26(27(34)20-14-9-6-10-15-20)24(33)18-19-12-7-5-8-13-19/h5-17,21,34H,3-4,18H2,1-2H3/b27-26?,31-30+
InChIKeyNJYSGJVNASSWDZ-UETWOWGFSA-N
MW481.55 g/mol
LogP6.29
Rot. Bonds9

About 4-[(1-hydroxy-3-oxo-1,4-diphenylbut-1-en-2-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione

4-[(1-hydroxy-3-oxo-1,4-diphenylbut-1-en-2-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione (PubChem CID 154556530) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is 4-[(1-hydroxy-3-oxo-1,4-diphenylbut-1-en-2-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione.

Molecular Properties

Compound Name4-[(1-hydroxy-3-oxo-1,4-diphenylbut-1-en-2-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione
PubChem CID154556530
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name4-[(1-hydroxy-3-oxo-1,4-diphenylbut-1-en-2-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione
SMILESCCC(CC)N1C(=O)c2cccc(/N=N/C(C(=O)Cc3ccccc3)=C(O)c3ccccc3)c2C1=O
InChIInChI=1S/C29H27N3O4/c1-3-21(4-2)32-28(35)22-16-11-17-23(25(22)29(32)36)30-31-26(27(34)20-14-9-6-10-15-20)24(33)18-19-12-7-5-8-13-19/h5-17,21,34H,3-4,18H2,1-2H3/b27-26?,31-30+
InChIKeyNJYSGJVNASSWDZ-UETWOWGFSA-N
XLogP6.29
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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
tert-butyl 2-cyano-2-[(1,3-dioxo-2-pentan-3-ylisoindol-4-yl)diazenyl]acetate
CID 91612512
(2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 763401
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6939472
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
lithium 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24940974
2-[[2-(1-methoxybutan-2-yl)-1,3-dioxoisoindol-4-yl]diazenyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
CID 59482186
phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 2883052
3-[(2-benzhydryl-1,3-dioxoisoindol-4-yl)diazenyl]-2-hydroxy-6-oxo-1H-pyridine-4-carbaldehyde;ethane;methoxyethane
CID 143746300
2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 7472002
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide
CID 40548160

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-3-oxo-1,4-diphenylbut-1-en-2-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione?
The IUPAC name of 4-[(1-hydroxy-3-oxo-1,4-diphenylbut-1-en-2-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione (CID 154556530) is 4-[(1-hydroxy-3-oxo-1,4-diphenylbut-1-en-2-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione.
What is the SMILES notation for 4-[(1-hydroxy-3-oxo-1,4-diphenylbut-1-en-2-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione?
The canonical SMILES for 4-[(1-hydroxy-3-oxo-1,4-diphenylbut-1-en-2-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione is CCC(CC)N1C(=O)c2cccc(/N=N/C(C(=O)Cc3ccccc3)=C(O)c3ccccc3)c2C1=O.
What is the InChIKey of 4-[(1-hydroxy-3-oxo-1,4-diphenylbut-1-en-2-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione?
The InChIKey is NJYSGJVNASSWDZ-UETWOWGFSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-3-21(4-2)32-28(35)22-16-11-17-23(25(22)29(32)36)30-31-26(27(34)20-14-9-6-10-15-20)24(33)18-19-12-7-5-8-13-19/h5-17,21,34H,3-4,18H2,1-2H3/b27-26?,31-30+.
What are the key properties of 4-[(1-hydroxy-3-oxo-1,4-diphenylbut-1-en-2-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione?
4-[(1-hydroxy-3-oxo-1,4-diphenylbut-1-en-2-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione has a molecular weight of 481.55 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-3-oxo-1,4-diphenylbut-1-en-2-yl)diazenyl]-2-pentan-3-ylisoindole-1,3-dione is sourced from PubChem (CID 154556530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).