2-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]isoindole-1,3-dione

C21H22N2O4 — CID 9072178

IUPAC2-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]isoindole-1,3-dione
SMILESCCOc1cc(/C=N\N2C(=O)c3ccccc3C2=O)ccc1OCC(C)C
InChIInChI=1S/C21H22N2O4/c1-4-26-19-11-15(9-10-18(19)27-13-14(2)3)12-22-23-20(24)16-7-5-6-8-17(16)21(23)25/h5-12,14H,4,13H2,1-3H3/b22-12-
InChIKeyARXBVKANHAPHGD-UUYOSTAYSA-N
MW366.42 g/mol
LogP3.75
Rot. Bonds7

About 2-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]isoindole-1,3-dione

2-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]isoindole-1,3-dione (PubChem CID 9072178) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]isoindole-1,3-dione
PubChem CID9072178
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]isoindole-1,3-dione
SMILESCCOc1cc(/C=N\N2C(=O)c3ccccc3C2=O)ccc1OCC(C)C
InChIInChI=1S/C21H22N2O4/c1-4-26-19-11-15(9-10-18(19)27-13-14(2)3)12-22-23-20(24)16-7-5-6-8-17(16)21(23)25/h5-12,14H,4,13H2,1-3H3/b22-12-
InChIKeyARXBVKANHAPHGD-UUYOSTAYSA-N
XLogP3.75
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-(4-ethoxyphenyl)methylideneamino]isoindole-1,3-dione
CID 5332496
3-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 23350628
3-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031701
2-[(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetate
CID 9367943
N-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]pyridin-2-amine
CID 9121639
2-[(Z)-[4-[(Z)-(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl]methylideneamino]isoindole-1,3-dione
CID 5440307
(15R,19S)-17-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126155911
(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126063999
(5E)-3-benzyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351777
5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 968886
2-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]isoindole-1,3-dione
CID 5455823
2-[(E)-[4-(diethylamino)phenyl]methylideneamino]isoindole-1,3-dione
CID 5337750

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]isoindole-1,3-dione?
The IUPAC name of 2-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]isoindole-1,3-dione (CID 9072178) is 2-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]isoindole-1,3-dione.
What is the SMILES notation for 2-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]isoindole-1,3-dione?
The canonical SMILES for 2-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]isoindole-1,3-dione is CCOc1cc(/C=N\N2C(=O)c3ccccc3C2=O)ccc1OCC(C)C.
What is the InChIKey of 2-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]isoindole-1,3-dione?
The InChIKey is ARXBVKANHAPHGD-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-4-26-19-11-15(9-10-18(19)27-13-14(2)3)12-22-23-20(24)16-7-5-6-8-17(16)21(23)25/h5-12,14H,4,13H2,1-3H3/b22-12-.
What are the key properties of 2-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]isoindole-1,3-dione?
2-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]isoindole-1,3-dione has a molecular weight of 366.42 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]isoindole-1,3-dione is sourced from PubChem (CID 9072178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).