N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide

C25H22BrClN2O4 — CID 126339226

IUPACN-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)cc1OC
InChIInChI=1S/C25H22BrClN2O4/c1-3-12-32-23-11-9-18(14-24(23)31-2)25(30)29-28-15-17-8-10-22(20(26)13-17)33-16-19-6-4-5-7-21(19)27/h3-11,13-15H,1,12,16H2,2H3,(H,29,30)/b28-15+
InChIKeyIIHARAAIWICORZ-RWPZCVJISA-N
MW529.82 g/mol
LogP6.02
Rot. Bonds10

About N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide

N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide (PubChem CID 126339226) has the molecular formula C25H22BrClN2O4 and a molecular weight of 529.82 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
PubChem CID126339226
Molecular FormulaC25H22BrClN2O4
Molecular Weight529.82 g/mol
Exact Mass528.05
IUPAC NameN-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)cc1OC
InChIInChI=1S/C25H22BrClN2O4/c1-3-12-32-23-11-9-18(14-24(23)31-2)25(30)29-28-15-17-8-10-22(20(26)13-17)33-16-19-6-4-5-7-21(19)27/h3-11,13-15H,1,12,16H2,2H3,(H,29,30)/b28-15+
InChIKeyIIHARAAIWICORZ-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)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126341596
4-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 19169715
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126371203
N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126317235
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126317283
N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126337575
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methoxybenzamide
CID 25252437
N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126330028
4-acetamido-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 3918813
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126326731
N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126319907
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide
CID 19657387

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide (CID 126339226) is N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)cc1OC.
What is the InChIKey of N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
The InChIKey is IIHARAAIWICORZ-RWPZCVJISA-N. The full InChI is InChI=1S/C25H22BrClN2O4/c1-3-12-32-23-11-9-18(14-24(23)31-2)25(30)29-28-15-17-8-10-22(20(26)13-17)33-16-19-6-4-5-7-21(19)27/h3-11,13-15H,1,12,16H2,2H3,(H,29,30)/b28-15+.
What are the key properties of N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide 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-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide is sourced from PubChem (CID 126339226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).