[4-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-2-methoxyphenyl] acetate

C22H16N2O5 — CID 8979943

IUPAC[4-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=N\N2C(=O)c3cccc4cccc(c34)C2=O)ccc1OC(C)=O
InChIInChI=1S/C22H16N2O5/c1-13(25)29-18-10-9-14(11-19(18)28-2)12-23-24-21(26)16-7-3-5-15-6-4-8-17(20(15)16)22(24)27/h3-12H,1-2H3/b23-12-
InChIKeyQECKLKRVOHQJLX-FMCGGJTJSA-N
MW388.38 g/mol
LogP3.40
Rot. Bonds4

About [4-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-2-methoxyphenyl] acetate

[4-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-2-methoxyphenyl] acetate (PubChem CID 8979943) has the molecular formula C22H16N2O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is [4-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-2-methoxyphenyl] acetate
PubChem CID8979943
Molecular FormulaC22H16N2O5
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC Name[4-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=N\N2C(=O)c3cccc4cccc(c34)C2=O)ccc1OC(C)=O
InChIInChI=1S/C22H16N2O5/c1-13(25)29-18-10-9-14(11-19(18)28-2)12-23-24-21(26)16-7-3-5-15-6-4-8-17(20(15)16)22(24)27/h3-12H,1-2H3/b23-12-
InChIKeyQECKLKRVOHQJLX-FMCGGJTJSA-N
XLogP3.40
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-(1,3-dioxoisoindol-2-yl)iminomethyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 9072432
2-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione
CID 9359739
2-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione
CID 9359802
2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione
CID 23327370
[4-(hydroxyiminomethyl)-2-methoxyphenyl] acetate
CID 4619738
2-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]isoindole-1,3-dione
CID 8973003
[4-[[5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-methoxyphenyl] acetate
CID 1381563
[4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] acetate
CID 9012463
2-[(4-chlorophenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione
CID 689663
[2-methoxy-4-[(Z)-[(Z)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]phenyl] acetate
CID 8972472
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 1009993
[4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-2-methoxyphenyl] acetate
CID 4521869

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-2-methoxyphenyl] acetate (CID 8979943) is [4-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-2-methoxyphenyl] acetate is COc1cc(/C=N\N2C(=O)c3cccc4cccc(c34)C2=O)ccc1OC(C)=O.
What is the InChIKey of [4-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-2-methoxyphenyl] acetate?
The InChIKey is QECKLKRVOHQJLX-FMCGGJTJSA-N. The full InChI is InChI=1S/C22H16N2O5/c1-13(25)29-18-10-9-14(11-19(18)28-2)12-23-24-21(26)16-7-3-5-15-6-4-8-17(20(15)16)22(24)27/h3-12H,1-2H3/b23-12-.
What are the key properties of [4-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-2-methoxyphenyl] acetate?
[4-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-2-methoxyphenyl] acetate has a molecular weight of 388.38 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 8979943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).