N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide

C27H25BrCl2N2O5 — CID 126333971

About N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide

N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide (PubChem CID 126333971) has the molecular formula C27H25BrCl2N2O5 and a molecular weight of 608.32 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
• PubChem CID: 126333971
• Molecular Formula: C27H25BrCl2N2O5
• Molecular Weight: 608.32 g/mol
• Exact Mass: 606.03
• IUPAC Name: N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
• SMILES: C=CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1OCC
• InChI: InChI=1S/C27H25BrCl2N2O5/c1-4-10-36-23-9-7-18(13-24(23)35-5-2)27(33)32-31-15-17-11-21(28)26(25(12-17)34-3)37-16-19-6-8-20(29)14-22(19)30/h4,6-9,11-15H,1,5,10,16H2,2-3H3,(H,32,33)/b31-15+
• InChIKey: WUGYCZOSNNQKAR-IBBHUPRXSA-N
• XLogP: 7.07
• 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	608.32
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
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-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?

The IUPAC name of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide (CID 126333971) is N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide.

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

The canonical SMILES for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1OCC.

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

The InChIKey is WUGYCZOSNNQKAR-IBBHUPRXSA-N. The full InChI is InChI=1S/C27H25BrCl2N2O5/c1-4-10-36-23-9-7-18(13-24(23)35-5-2)27(33)32-31-15-17-11-21(28)26(25(12-17)34-3)37-16-19-6-8-20(29)14-22(19)30/h4,6-9,11-15H,1,5,10,16H2,2-3H3,(H,32,33)/b31-15+.

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

N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide has a molecular weight of 608.32 g/mol, XLogP of 7.07, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide is sourced from PubChem (CID 126333971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).