N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide

C25H22BrClN2O4 — CID 19657387

IUPACN-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide
SMILESC=CCOc1c(Br)cc(/C=N/NC(=O)c2ccccc2OCc2ccccc2Cl)cc1OC
InChIInChI=1S/C25H22BrClN2O4/c1-3-12-32-24-20(26)13-17(14-23(24)31-2)15-28-29-25(30)19-9-5-7-11-22(19)33-16-18-8-4-6-10-21(18)27/h3-11,13-15H,1,12,16H2,2H3,(H,29,30)/b28-15+
InChIKeyKJMGMYDCKPKCEV-RWPZCVJISA-N
MW529.82 g/mol
LogP6.02
Rot. Bonds10

About N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide

N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide (PubChem CID 19657387) has the molecular formula C25H22BrClN2O4 and a molecular weight of 529.82 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide
PubChem CID19657387
Molecular FormulaC25H22BrClN2O4
Molecular Weight529.82 g/mol
Exact Mass528.05
IUPAC NameN-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide
SMILESC=CCOc1c(Br)cc(/C=N/NC(=O)c2ccccc2OCc2ccccc2Cl)cc1OC
InChIInChI=1S/C25H22BrClN2O4/c1-3-12-32-24-20(26)13-17(14-23(24)31-2)15-28-29-25(30)19-9-5-7-11-22(19)33-16-18-8-4-6-10-21(18)27/h3-11,13-15H,1,12,16H2,2H3,(H,29,30)/b28-15+
InChIKeyKJMGMYDCKPKCEV-RWPZCVJISA-N
XLogP6.02
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.82
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide
CID 19657377
2-[(2-chlorophenyl)methoxy]-N-[(E)-(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 19657256
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide
CID 19657867
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 4234102
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-5-iodobenzamide
CID 3880550
N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126339226
2-bromo-N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245248
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657742
N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide
CID 135833062
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-methylbenzamide
CID 19060863
N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126341596
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126326731

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide?
The IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide (CID 19657387) is N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide?
The canonical SMILES for N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide is C=CCOc1c(Br)cc(/C=N/NC(=O)c2ccccc2OCc2ccccc2Cl)cc1OC.
What is the InChIKey of N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide?
The InChIKey is KJMGMYDCKPKCEV-RWPZCVJISA-N. The full InChI is InChI=1S/C25H22BrClN2O4/c1-3-12-32-24-20(26)13-17(14-23(24)31-2)15-28-29-25(30)19-9-5-7-11-22(19)33-16-18-8-4-6-10-21(18)27/h3-11,13-15H,1,12,16H2,2H3,(H,29,30)/b28-15+.
What are the key properties of N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide?
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide has a molecular weight of 529.82 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide is sourced from PubChem (CID 19657387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).