N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide

C26H26BrN3O7 — CID 126309627

IUPACN-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1OCC
InChIInChI=1S/C26H26BrN3O7/c1-4-35-22-11-8-19(14-23(22)36-5-2)26(31)29-28-15-18-12-21(27)25(24(13-18)34-3)37-16-17-6-9-20(10-7-17)30(32)33/h6-15H,4-5,16H2,1-3H3,(H,29,31)/b28-15+
InChIKeyNBJRSCDWHZLOIC-RWPZCVJISA-N
MW572.41 g/mol
LogP5.51
Rot. Bonds12

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

N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide (PubChem CID 126309627) has the molecular formula C26H26BrN3O7 and a molecular weight of 572.41 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
PubChem CID126309627
Molecular FormulaC26H26BrN3O7
Molecular Weight572.41 g/mol
Exact Mass571.10
IUPAC NameN-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1OCC
InChIInChI=1S/C26H26BrN3O7/c1-4-35-22-11-8-19(14-23(22)36-5-2)26(31)29-28-15-18-12-21(27)25(24(13-18)34-3)37-16-17-6-9-20(10-7-17)30(32)33/h6-15H,4-5,16H2,1-3H3,(H,29,31)/b28-15+
InChIKeyNBJRSCDWHZLOIC-RWPZCVJISA-N
XLogP5.51
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.41
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126333114
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126330929
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126317074
4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126327206
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246199
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329395
N-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 99945403
N-[(E)-[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126329596
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 126321478
N-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329588
N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 124537180
4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126309567

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?
The IUPAC name of N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide (CID 126309627) is N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?
The canonical SMILES for N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1OCC.
What is the InChIKey of N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?
The InChIKey is NBJRSCDWHZLOIC-RWPZCVJISA-N. The full InChI is InChI=1S/C26H26BrN3O7/c1-4-35-22-11-8-19(14-23(22)36-5-2)26(31)29-28-15-18-12-21(27)25(24(13-18)34-3)37-16-17-6-9-20(10-7-17)30(32)33/h6-15H,4-5,16H2,1-3H3,(H,29,31)/b28-15+.
What are the key properties of N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?
N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide has a molecular weight of 572.41 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide is sourced from PubChem (CID 126309627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).