4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C18H18N2O4 — CID 135446703

IUPAC4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1cc(/C=N/N2C(=O)C3C4C=CC(CC4)C3C2=O)ccc1O
InChIInChI=1S/C18H18N2O4/c1-24-14-8-10(2-7-13(14)21)9-19-20-17(22)15-11-3-4-12(6-5-11)16(15)18(20)23/h2-4,7-9,11-12,15-16,21H,5-6H2,1H3/b19-9+
InChIKeyKHTBMMZXYROMDM-DJKKODMXSA-N
MW326.35 g/mol
LogP1.93
Rot. Bonds3

About 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 135446703) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID135446703
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1cc(/C=N/N2C(=O)C3C4C=CC(CC4)C3C2=O)ccc1O
InChIInChI=1S/C18H18N2O4/c1-24-14-8-10(2-7-13(14)21)9-19-20-17(22)15-11-3-4-12(6-5-11)16(15)18(20)23/h2-4,7-9,11-12,15-16,21H,5-6H2,1H3/b19-9+
InChIKeyKHTBMMZXYROMDM-DJKKODMXSA-N
XLogP1.93
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N'-(3-hydroxy-4-methoxybenzylidene)-2-oxo-4-phenyl-3-pyrrolidinecarbohydrazide
CID 5904739
2-{[(E)-(2-methoxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 9681214
2-{[(E)-(4-hydroxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 135446713
2-{[(1E)-(3,4-dihydroxyphenyl)methylene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3-dione
CID 135497935
17-[(E)-(4-hydroxy-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 135517181
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]isoindole-1,3-dione
CID 135448416
17-[(2,3-Dimethoxybenzylidene)amino]-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 9587314
2-[(2-Hydroxy-3-methoxy-phenyl)methyleneamino]isoindoline-1,3-dione
CID 707909
2-{[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 135411384
2-[(4-hydroxy-3-methoxybenzylidene)amino]-1H-isoindole-1,3(2H)-dione
CID 280599
2-{[(E)-(3-hydroxy-4-methoxyphenyl)methylidene]amino}-1H-isoindole-1,3(2H)-dione
CID 6877199
2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]isoindole-1,3-dione
CID 135448425

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 135446703) is 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is COc1cc(/C=N/N2C(=O)C3C4C=CC(CC4)C3C2=O)ccc1O.
What is the InChIKey of 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is KHTBMMZXYROMDM-DJKKODMXSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-24-14-8-10(2-7-13(14)21)9-19-20-17(22)15-11-3-4-12(6-5-11)16(15)18(20)23/h2-4,7-9,11-12,15-16,21H,5-6H2,1H3/b19-9+.
What are the key properties of 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 326.35 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 135446703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).