N-[(Z)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-triethoxybenzamide

C28H31ClN2O6 — CID 6088368

About N-[(Z)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-triethoxybenzamide

N-[(Z)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-triethoxybenzamide (PubChem CID 6088368) has the molecular formula C28H31ClN2O6 and a molecular weight of 527.02 g/mol. Its IUPAC name is N-[(Z)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-triethoxybenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-triethoxybenzamide
• PubChem CID: 6088368
• Molecular Formula: C28H31ClN2O6
• Molecular Weight: 527.02 g/mol
• Exact Mass: 526.19
• IUPAC Name: N-[(Z)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-triethoxybenzamide
• SMILES: CCOc1cc(C(=O)N/N=C\c2ccc(OC)c(COc3ccc(Cl)cc3)c2)cc(OCC)c1OCC
• InChI: InChI=1S/C28H31ClN2O6/c1-5-34-25-15-20(16-26(35-6-2)27(25)36-7-3)28(32)31-30-17-19-8-13-24(33-4)21(14-19)18-37-23-11-9-22(29)10-12-23/h8-17H,5-7,18H2,1-4H3,(H,31,32)/b30-17-
• InChIKey: SHWGEQWTBUAENJ-LQNQUEJISA-N
• XLogP: 5.89
• TPSA: 87.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.02
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-triethoxybenzamide?

The IUPAC name of N-[(Z)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-triethoxybenzamide (CID 6088368) is N-[(Z)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-triethoxybenzamide.

What is the SMILES notation for N-[(Z)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-triethoxybenzamide?

The canonical SMILES for N-[(Z)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)N/N=C\c2ccc(OC)c(COc3ccc(Cl)cc3)c2)cc(OCC)c1OCC.

What is the InChIKey of N-[(Z)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-triethoxybenzamide?

The InChIKey is SHWGEQWTBUAENJ-LQNQUEJISA-N. The full InChI is InChI=1S/C28H31ClN2O6/c1-5-34-25-15-20(16-26(35-6-2)27(25)36-7-3)28(32)31-30-17-19-8-13-24(33-4)21(14-19)18-37-23-11-9-22(29)10-12-23/h8-17H,5-7,18H2,1-4H3,(H,31,32)/b30-17-.

What are the key properties of N-[(Z)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-triethoxybenzamide?

N-[(Z)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-triethoxybenzamide has a molecular weight of 527.02 g/mol, XLogP of 5.89, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 6088368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).