N-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide

C29H29Cl2N3O5 — CID 3897765

About N-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide

N-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide (PubChem CID 3897765) has the molecular formula C29H29Cl2N3O5 and a molecular weight of 570.47 g/mol. Its IUPAC name is N-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
• PubChem CID: 3897765
• Molecular Formula: C29H29Cl2N3O5
• Molecular Weight: 570.47 g/mol
• Exact Mass: 569.15
• IUPAC Name: N-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
• SMILES: C=CCc1cc(C=NNC(=O)CNC(=O)c2ccccc2OC)cc(OCC)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H29Cl2N3O5/c1-4-8-20-13-19(14-26(38-5-2)28(20)39-18-21-11-12-22(30)15-24(21)31)16-33-34-27(35)17-32-29(36)23-9-6-7-10-25(23)37-3/h4,6-7,9-16H,1,5,8,17-18H2,2-3H3,(H,32,36)(H,34,35)
• InChIKey: ZHJQQBAIFCRXEX-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.47
LogP ≤ 5	5.59
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 N-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide?

The IUPAC name of N-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide (CID 3897765) is N-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide.

What is the SMILES notation for N-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide?

The canonical SMILES for N-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide is C=CCc1cc(C=NNC(=O)CNC(=O)c2ccccc2OC)cc(OCC)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide?

The InChIKey is ZHJQQBAIFCRXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O5/c1-4-8-20-13-19(14-26(38-5-2)28(20)39-18-21-11-12-22(30)15-24(21)31)16-33-34-27(35)17-32-29(36)23-9-6-7-10-25(23)37-3/h4,6-7,9-16H,1,5,8,17-18H2,2-3H3,(H,32,36)(H,34,35).

What are the key properties of N-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide?

N-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide has a molecular weight of 570.47 g/mol, XLogP of 5.59, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide is sourced from PubChem (CID 3897765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).