3-chloro-N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4-methylbenzamide

C28H26ClN3O3 — CID 126057339

About 3-chloro-N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4-methylbenzamide

3-chloro-N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4-methylbenzamide (PubChem CID 126057339) has the molecular formula C28H26ClN3O3 and a molecular weight of 487.99 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4-methylbenzamide
• PubChem CID: 126057339
• Molecular Formula: C28H26ClN3O3
• Molecular Weight: 487.99 g/mol
• Exact Mass: 487.17
• IUPAC Name: 3-chloro-N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4-methylbenzamide
• SMILES: C=CCc1cc(/C=N\NC(=O)c2ccc(C)c(Cl)c2)cc(OCC)c1OCc1ccccc1C#N
• InChI: InChI=1S/C28H26ClN3O3/c1-4-8-21-13-20(17-31-32-28(33)22-12-11-19(3)25(29)15-22)14-26(34-5-2)27(21)35-18-24-10-7-6-9-23(24)16-30/h4,6-7,9-15,17H,1,5,8,18H2,2-3H3,(H,32,33)/b31-17-
• InChIKey: DLZJAHKGVCFVRW-LJUMEUDFSA-N
• XLogP: 5.99
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.99
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4-methylbenzamide?

The IUPAC name of 3-chloro-N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4-methylbenzamide (CID 126057339) is 3-chloro-N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4-methylbenzamide.

What is the SMILES notation for 3-chloro-N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4-methylbenzamide?

The canonical SMILES for 3-chloro-N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4-methylbenzamide is C=CCc1cc(/C=N\NC(=O)c2ccc(C)c(Cl)c2)cc(OCC)c1OCc1ccccc1C#N.

What is the InChIKey of 3-chloro-N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4-methylbenzamide?

The InChIKey is DLZJAHKGVCFVRW-LJUMEUDFSA-N. The full InChI is InChI=1S/C28H26ClN3O3/c1-4-8-21-13-20(17-31-32-28(33)22-12-11-19(3)25(29)15-22)14-26(34-5-2)27(21)35-18-24-10-7-6-9-23(24)16-30/h4,6-7,9-15,17H,1,5,8,18H2,2-3H3,(H,32,33)/b31-17-.

What are the key properties of 3-chloro-N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4-methylbenzamide?

3-chloro-N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4-methylbenzamide has a molecular weight of 487.99 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 126057339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).