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

C26H26BrClN2O5 — CID 126338783

IUPACN-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3cccc(Cl)c3)c(OC)c2)cc1OCC
InChIInChI=1S/C26H26BrClN2O5/c1-4-33-22-10-9-19(14-23(22)34-5-2)26(31)30-29-15-18-12-21(27)25(24(13-18)32-3)35-16-17-7-6-8-20(28)11-17/h6-15H,4-5,16H2,1-3H3,(H,30,31)/b29-15+
InChIKeyLHHSVVFNFHYRKP-WKULSOCRSA-N
MW561.86 g/mol
LogP6.25
Rot. Bonds11

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

N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide (PubChem CID 126338783) has the molecular formula C26H26BrClN2O5 and a molecular weight of 561.86 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
PubChem CID126338783
Molecular FormulaC26H26BrClN2O5
Molecular Weight561.86 g/mol
Exact Mass560.07
IUPAC NameN-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3cccc(Cl)c3)c(OC)c2)cc1OCC
InChIInChI=1S/C26H26BrClN2O5/c1-4-33-22-10-9-19(14-23(22)34-5-2)26(31)30-29-15-18-12-21(27)25(24(13-18)32-3)35-16-17-7-6-8-20(28)11-17/h6-15H,4-5,16H2,1-3H3,(H,30,31)/b29-15+
InChIKeyLHHSVVFNFHYRKP-WKULSOCRSA-N
XLogP6.25
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.86
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126315876
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126337761
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126331394
4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126327206
N-[(E)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126312478
N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126319894
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126320857
N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide
CID 94846730
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309627
N-[(E)-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126324707
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126333971

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide (CID 126338783) is N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3cccc(Cl)c3)c(OC)c2)cc1OCC.
What is the InChIKey of N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide?
The InChIKey is LHHSVVFNFHYRKP-WKULSOCRSA-N. The full InChI is InChI=1S/C26H26BrClN2O5/c1-4-33-22-10-9-19(14-23(22)34-5-2)26(31)30-29-15-18-12-21(27)25(24(13-18)32-3)35-16-17-7-6-8-20(28)11-17/h6-15H,4-5,16H2,1-3H3,(H,30,31)/b29-15+.
What are the key properties of N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide?
N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide has a molecular weight of 561.86 g/mol, XLogP of 6.25, 11 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-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide is sourced from PubChem (CID 126338783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).