(1R,2S,6R,7R)-4-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C26H24Cl2N2O4 — CID 126186069

About (1R,2S,6R,7R)-4-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2S,6R,7R)-4-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 126186069) has the molecular formula C26H24Cl2N2O4 and a molecular weight of 499.39 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2S,6R,7R)-4-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
• PubChem CID: 126186069
• Molecular Formula: C26H24Cl2N2O4
• Molecular Weight: 499.39 g/mol
• Exact Mass: 498.11
• IUPAC Name: (1R,2S,6R,7R)-4-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
• SMILES: CCOc1cc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(Cl)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C26H24Cl2N2O4/c1-2-33-21-12-16(11-20(28)24(21)34-14-15-3-9-19(27)10-4-15)13-29-30-25(31)22-17-5-6-18(8-7-17)23(22)26(30)32/h3-6,9-13,17-18,22-23H,2,7-8,14H2,1H3/b29-13-/t17-,18-,22-,23+/m0/s1
• InChIKey: VEJGDUPPRGZYSA-ZKEWBTELSA-N
• XLogP: 5.50
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.39
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?

The IUPAC name of (1R,2S,6R,7R)-4-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 126186069) is (1R,2S,6R,7R)-4-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

What is the SMILES notation for (1R,2S,6R,7R)-4-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?

The canonical SMILES for (1R,2S,6R,7R)-4-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CCOc1cc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(Cl)c1OCc1ccc(Cl)cc1.

What is the InChIKey of (1R,2S,6R,7R)-4-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?

The InChIKey is VEJGDUPPRGZYSA-ZKEWBTELSA-N. The full InChI is InChI=1S/C26H24Cl2N2O4/c1-2-33-21-12-16(11-20(28)24(21)34-14-15-3-9-19(27)10-4-15)13-29-30-25(31)22-17-5-6-18(8-7-17)23(22)26(30)32/h3-6,9-13,17-18,22-23H,2,7-8,14H2,1H3/b29-13-/t17-,18-,22-,23+/m0/s1.

What are the key properties of (1R,2S,6R,7R)-4-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?

(1R,2S,6R,7R)-4-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 499.39 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6R,7R)-4-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 126186069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).