N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide

C23H19Br2N3O5 — CID 124537180

IUPACN-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C\c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1
InChIInChI=1S/C23H19Br2N3O5/c1-2-32-19-9-5-17(6-10-19)23(29)27-26-13-16-11-20(24)22(21(25)12-16)33-14-15-3-7-18(8-4-15)28(30)31/h3-13H,2,14H2,1H3,(H,27,29)/b26-13-
InChIKeyNQLHTUKLCKERBN-ZMFRSBBQSA-N
MW577.23 g/mol
LogP5.86
Rot. Bonds9

About N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide

N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide (PubChem CID 124537180) has the molecular formula C23H19Br2N3O5 and a molecular weight of 577.23 g/mol. Its IUPAC name is N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
PubChem CID124537180
Molecular FormulaC23H19Br2N3O5
Molecular Weight577.23 g/mol
Exact Mass574.97
IUPAC NameN-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C\c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1
InChIInChI=1S/C23H19Br2N3O5/c1-2-32-19-9-5-17(6-10-19)23(29)27-26-13-16-11-20(24)22(21(25)12-16)33-14-15-3-7-18(8-4-15)28(30)31/h3-13H,2,14H2,1H3,(H,27,29)/b26-13-
InChIKeyNQLHTUKLCKERBN-ZMFRSBBQSA-N
XLogP5.86
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.23
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-4-ethoxybenzamide
CID 17246199
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 124537178
4-ethoxy-N-[(Z)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 124537205
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-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 99945403
N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309627
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 5418193
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126333114
N-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 29148898
N-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148647
N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide
CID 3988801

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide?
The IUPAC name of N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide (CID 124537180) is N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide.
What is the SMILES notation for N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide?
The canonical SMILES for N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide is CCOc1ccc(C(=O)N/N=C\c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1.
What is the InChIKey of N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide?
The InChIKey is NQLHTUKLCKERBN-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H19Br2N3O5/c1-2-32-19-9-5-17(6-10-19)23(29)27-26-13-16-11-20(24)22(21(25)12-16)33-14-15-3-7-18(8-4-15)28(30)31/h3-13H,2,14H2,1H3,(H,27,29)/b26-13-.
What are the key properties of N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide?
N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide has a molecular weight of 577.23 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide is sourced from PubChem (CID 124537180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).