N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide

C25H24BrClN2O4 — CID 133169452

IUPACN-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)cc1
InChIInChI=1S/C25H24BrClN2O4/c1-3-12-32-21-10-6-19(7-11-21)25(30)29-28-15-18-13-22(26)24(23(14-18)31-2)33-16-17-4-8-20(27)9-5-17/h4-11,13-15H,3,12,16H2,1-2H3,(H,29,30)/b28-15+
InChIKeyDKSNWQCTVRLBMC-RWPZCVJISA-N
MW531.83 g/mol
LogP6.24
Rot. Bonds10

About N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide

N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide (PubChem CID 133169452) has the molecular formula C25H24BrClN2O4 and a molecular weight of 531.83 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide
PubChem CID133169452
Molecular FormulaC25H24BrClN2O4
Molecular Weight531.83 g/mol
Exact Mass530.06
IUPAC NameN-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)cc1
InChIInChI=1S/C25H24BrClN2O4/c1-3-12-32-21-10-6-19(7-11-21)25(30)29-28-15-18-13-22(26)24(23(14-18)31-2)33-16-17-4-8-20(27)9-5-17/h4-11,13-15H,3,12,16H2,1-2H3,(H,29,30)/b28-15+
InChIKeyDKSNWQCTVRLBMC-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-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide
CID 99945412
N-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 99945403
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658848
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 126378429
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 124537178
4-[(4-chlorophenoxy)methyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 42992150
4-[(4-chlorophenyl)methoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 3473992
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 99945521
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-propoxybenzamide
CID 133169429
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126318413
N-[(E)-[3-bromo-4-[3-(4-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 6876028
N-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126326035

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide (CID 133169452) is N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)cc1.
What is the InChIKey of N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide?
The InChIKey is DKSNWQCTVRLBMC-RWPZCVJISA-N. The full InChI is InChI=1S/C25H24BrClN2O4/c1-3-12-32-21-10-6-19(7-11-21)25(30)29-28-15-18-13-22(26)24(23(14-18)31-2)33-16-17-4-8-20(27)9-5-17/h4-11,13-15H,3,12,16H2,1-2H3,(H,29,30)/b28-15+.
What are the key properties of N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide?
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide 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)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 133169452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).