N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide

C27H27Cl2IN2O5 — CID 126321202

About N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide

N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide (PubChem CID 126321202) has the molecular formula C27H27Cl2IN2O5 and a molecular weight of 657.33 g/mol. Its IUPAC name is N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
• PubChem CID: 126321202
• Molecular Formula: C27H27Cl2IN2O5
• Molecular Weight: 657.33 g/mol
• Exact Mass: 656.03
• IUPAC Name: N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
• SMILES: CCCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1OCC
• InChI: InChI=1S/C27H27Cl2IN2O5/c1-4-10-36-23-9-7-18(13-24(23)35-5-2)27(33)32-31-15-17-11-22(30)26(25(12-17)34-3)37-16-19-6-8-20(28)14-21(19)29/h6-9,11-15H,4-5,10,16H2,1-3H3,(H,32,33)/b31-15+
• InChIKey: MQHGOYPEHYKLAZ-IBBHUPRXSA-N
• XLogP: 7.14
• TPSA: 78.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.33
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
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-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?

The IUPAC name of N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide (CID 126321202) is N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide.

What is the SMILES notation for N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?

The canonical SMILES for N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1OCC.

What is the InChIKey of N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?

The InChIKey is MQHGOYPEHYKLAZ-IBBHUPRXSA-N. The full InChI is InChI=1S/C27H27Cl2IN2O5/c1-4-10-36-23-9-7-18(13-24(23)35-5-2)27(33)32-31-15-17-11-22(30)26(25(12-17)34-3)37-16-19-6-8-20(28)14-21(19)29/h6-9,11-15H,4-5,10,16H2,1-3H3,(H,32,33)/b31-15+.

What are the key properties of N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?

N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide has a molecular weight of 657.33 g/mol, XLogP of 7.14, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide is sourced from PubChem (CID 126321202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).