N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C31H33Cl2N3O4 — CID 3300022

About N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 3300022) has the molecular formula C31H33Cl2N3O4 and a molecular weight of 582.53 g/mol. Its IUPAC name is N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 3300022
• Molecular Formula: C31H33Cl2N3O4
• Molecular Weight: 582.53 g/mol
• Exact Mass: 581.18
• IUPAC Name: N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: C=CCc1cc(C=NNC(=O)C(NC(=O)c2ccccc2)C(C)C)cc(OCC)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C31H33Cl2N3O4/c1-5-10-23-15-21(16-27(39-6-2)29(23)40-19-24-13-14-25(32)17-26(24)33)18-34-36-31(38)28(20(3)4)35-30(37)22-11-8-7-9-12-22/h5,7-9,11-18,20,28H,1,6,10,19H2,2-4H3,(H,35,37)(H,36,38)
• InChIKey: UKCRSXRCGVJHEA-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.53
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
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 N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 3300022) is N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is C=CCc1cc(C=NNC(=O)C(NC(=O)c2ccccc2)C(C)C)cc(OCC)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is UKCRSXRCGVJHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O4/c1-5-10-23-15-21(16-27(39-6-2)29(23)40-19-24-13-14-25(32)17-26(24)33)18-34-36-31(38)28(20(3)4)35-30(37)22-11-8-7-9-12-22/h5,7-9,11-18,20,28H,1,6,10,19H2,2-4H3,(H,35,37)(H,36,38).

What are the key properties of N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 582.53 g/mol, XLogP of 6.60, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 3300022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).