(2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide

C38H39Cl2N3O5 — CID 126019069

About (2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide

(2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 126019069) has the molecular formula C38H39Cl2N3O5 and a molecular weight of 688.65 g/mol. Its IUPAC name is (2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 126019069
• Molecular Formula: C38H39Cl2N3O5
• Molecular Weight: 688.65 g/mol
• Exact Mass: 687.23
• IUPAC Name: (2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
• SMILES: C=CCc1cc(/C=N\NC(=O)[C@@H](Cc2ccccc2)NC(=O)COc2c(C)cccc2C)cc(OCC)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C38H39Cl2N3O5/c1-5-11-29-18-28(20-34(46-6-2)37(29)47-23-30-16-17-31(39)21-32(30)40)22-41-43-38(45)33(19-27-14-8-7-9-15-27)42-35(44)24-48-36-25(3)12-10-13-26(36)4/h5,7-10,12-18,20-22,33H,1,6,11,19,23-24H2,2-4H3,(H,42,44)(H,43,45)/b41-22-/t33-/m1/s1
• InChIKey: IFMNBSXTZNCMEC-XYACOCBUSA-N
• XLogP: 7.57
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.65
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide (CID 126019069) is (2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide is C=CCc1cc(/C=N\NC(=O)[C@@H](Cc2ccccc2)NC(=O)COc2c(C)cccc2C)cc(OCC)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide?

The InChIKey is IFMNBSXTZNCMEC-XYACOCBUSA-N. The full InChI is InChI=1S/C38H39Cl2N3O5/c1-5-11-29-18-28(20-34(46-6-2)37(29)47-23-30-16-17-31(39)21-32(30)40)22-41-43-38(45)33(19-27-14-8-7-9-15-27)42-35(44)24-48-36-25(3)12-10-13-26(36)4/h5,7-10,12-18,20-22,33H,1,6,11,19,23-24H2,2-4H3,(H,42,44)(H,43,45)/b41-22-/t33-/m1/s1.

What are the key properties of (2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide?

(2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 688.65 g/mol, XLogP of 7.57, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 126019069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).