N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide

C27H26Cl2IN3O5 — CID 3947220

About N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide

N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide (PubChem CID 3947220) has the molecular formula C27H26Cl2IN3O5 and a molecular weight of 670.33 g/mol. Its IUPAC name is N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
• PubChem CID: 3947220
• Molecular Formula: C27H26Cl2IN3O5
• Molecular Weight: 670.33 g/mol
• Exact Mass: 669.03
• IUPAC Name: N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
• SMILES: CCOc1cc(C=NNC(=O)C(C)NC(=O)c2ccc(OC)cc2)cc(I)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H26Cl2IN3O5/c1-4-37-24-12-17(11-23(30)25(24)38-15-19-5-8-20(28)13-22(19)29)14-31-33-26(34)16(2)32-27(35)18-6-9-21(36-3)10-7-18/h5-14,16H,4,15H2,1-3H3,(H,32,35)(H,33,34)
• InChIKey: BTSMJMBWQQJMRV-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.33
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-iodophenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide?

The IUPAC name of N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide (CID 3947220) is N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide?

The canonical SMILES for N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide is CCOc1cc(C=NNC(=O)C(C)NC(=O)c2ccc(OC)cc2)cc(I)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide?

The InChIKey is BTSMJMBWQQJMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2IN3O5/c1-4-37-24-12-17(11-23(30)25(24)38-15-19-5-8-20(28)13-22(19)29)14-31-33-26(34)16(2)32-27(35)18-6-9-21(36-3)10-7-18/h5-14,16H,4,15H2,1-3H3,(H,32,35)(H,33,34).

What are the key properties of N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide?

N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide has a molecular weight of 670.33 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 3947220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).