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

C24H22N2O3 — CID 3707360

IUPAC4-[(3-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1N=Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C24H22N2O3/c27-23-21-18-9-10-19(12-11-18)22(21)24(28)26(23)25-14-17-7-4-8-20(13-17)29-15-16-5-2-1-3-6-16/h1-10,13-14,18-19,21-22H,11-12,15H2
InChIKeyVGGZQNVGFUANKB-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.80
Rot. Bonds5

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

4-[(3-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 3707360) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-[(3-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(3-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID3707360
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name4-[(3-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1N=Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C24H22N2O3/c27-23-21-18-9-10-19(12-11-18)22(21)24(28)26(23)25-14-17-7-4-8-20(13-17)29-15-16-5-2-1-3-6-16/h1-10,13-14,18-19,21-22H,11-12,15H2
InChIKeyVGGZQNVGFUANKB-UHFFFAOYSA-N
XLogP3.80
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3299311
(1S,2S,6S,7S)-4-[(Z)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99735535
(1R,2R,6S,7R)-4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98081253
2-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]isoindole-1,3-dione
CID 5455823
(1R,2R,6R,7R)-4-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124908165
(1S,2S,6R,7S)-4-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99735539
(1R,2S,6S,7R)-4-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124543914
17-[(E)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 21370601
(1R,2S,6R,7R)-4-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98069886
(1S,2R,6R,7S)-4-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100814793
4-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4281418
(1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98828363

Frequently Asked Questions

What is the IUPAC name of 4-[(3-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-[(3-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 3707360) is 4-[(3-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(3-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-[(3-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1C2C3C=CC(CC3)C2C(=O)N1N=Cc1cccc(OCc2ccccc2)c1.
What is the InChIKey of 4-[(3-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is VGGZQNVGFUANKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c27-23-21-18-9-10-19(12-11-18)22(21)24(28)26(23)25-14-17-7-4-8-20(13-17)29-15-16-5-2-1-3-6-16/h1-10,13-14,18-19,21-22H,11-12,15H2.
What are the key properties of 4-[(3-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-[(3-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 386.45 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 3707360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).