N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide

C25H24BrClN2O4 — CID 17246436

IUPACN-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(OCC)c2)cc1
InChIInChI=1S/C25H24BrClN2O4/c1-3-31-21-11-7-19(8-12-21)25(30)29-28-15-18-13-22(27)24(23(14-18)32-4-2)33-16-17-5-9-20(26)10-6-17/h5-15H,3-4,16H2,1-2H3,(H,29,30)/b28-15+
InChIKeyWCCZHCRTSPFPED-RWPZCVJISA-N
MW531.83 g/mol
LogP6.24
Rot. Bonds10

About N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide

N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide (PubChem CID 17246436) has the molecular formula C25H24BrClN2O4 and a molecular weight of 531.83 g/mol. Its IUPAC name is N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide
PubChem CID17246436
Molecular FormulaC25H24BrClN2O4
Molecular Weight531.83 g/mol
Exact Mass530.06
IUPAC NameN-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(OCC)c2)cc1
InChIInChI=1S/C25H24BrClN2O4/c1-3-31-21-11-7-19(8-12-21)25(30)29-28-15-18-13-22(27)24(23(14-18)32-4-2)33-16-17-5-9-20(26)10-6-17/h5-15H,3-4,16H2,1-2H3,(H,29,30)/b28-15+
InChIKeyWCCZHCRTSPFPED-RWPZCVJISA-N
XLogP6.24
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.83
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126328953
4-chloro-N-[(Z)-[3-chloro-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126195467
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-4-bromobenzamide
CID 126273147
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 124537178
N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 110509413
N-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148647
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-chloro-4-methylbenzamide
CID 126060089
N-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 29148898
N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 17246143
N-[(Z)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 124537175
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246199
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 137085188

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide?
The IUPAC name of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide (CID 17246436) is N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide.
What is the SMILES notation for N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide?
The canonical SMILES for N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(OCC)c2)cc1.
What is the InChIKey of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide?
The InChIKey is WCCZHCRTSPFPED-RWPZCVJISA-N. The full InChI is InChI=1S/C25H24BrClN2O4/c1-3-31-21-11-7-19(8-12-21)25(30)29-28-15-18-13-22(27)24(23(14-18)32-4-2)33-16-17-5-9-20(26)10-6-17/h5-15H,3-4,16H2,1-2H3,(H,29,30)/b28-15+.
What are the key properties of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide?
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide has a molecular weight of 531.83 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide is sourced from PubChem (CID 17246436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).