N-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide

C25H24BrN3O6 — CID 99945403

IUPACN-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C\c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1
InChIInChI=1S/C25H24BrN3O6/c1-3-12-34-21-10-6-19(7-11-21)25(30)28-27-15-18-13-22(26)24(23(14-18)33-2)35-16-17-4-8-20(9-5-17)29(31)32/h4-11,13-15H,3,12,16H2,1-2H3,(H,28,30)/b27-15-
InChIKeyBEUJLRBVHBXKHK-DICXZTSXSA-N
MW542.39 g/mol
LogP5.50
Rot. Bonds11

About N-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide

N-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide (PubChem CID 99945403) has the molecular formula C25H24BrN3O6 and a molecular weight of 542.39 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
PubChem CID99945403
Molecular FormulaC25H24BrN3O6
Molecular Weight542.39 g/mol
Exact Mass541.08
IUPAC NameN-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C\c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1
InChIInChI=1S/C25H24BrN3O6/c1-3-12-34-21-10-6-19(7-11-21)25(30)28-27-15-18-13-22(26)24(23(14-18)33-2)35-16-17-4-8-20(9-5-17)29(31)32/h4-11,13-15H,3,12,16H2,1-2H3,(H,28,30)/b27-15-
InChIKeyBEUJLRBVHBXKHK-DICXZTSXSA-N
XLogP5.50
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.39
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide
CID 133169452
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246199
N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309627
N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 124537180
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658848
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 99945521
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 46738478
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 124558998
4-ethoxy-N-[(Z)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 124537205
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide
CID 99945412
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126333114
N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506652

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide?
The IUPAC name of N-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide (CID 99945403) is N-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for N-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide?
The canonical SMILES for N-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C\c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1.
What is the InChIKey of N-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide?
The InChIKey is BEUJLRBVHBXKHK-DICXZTSXSA-N. The full InChI is InChI=1S/C25H24BrN3O6/c1-3-12-34-21-10-6-19(7-11-21)25(30)28-27-15-18-13-22(26)24(23(14-18)33-2)35-16-17-4-8-20(9-5-17)29(31)32/h4-11,13-15H,3,12,16H2,1-2H3,(H,28,30)/b27-15-.
What are the key properties of N-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide?
N-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide has a molecular weight of 542.39 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 99945403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).