N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide

C23H19Br2N3O5 — CID 46738478

IUPACN-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C23H19Br2N3O5/c1-32-21-11-17(10-20(25)23(21)33-14-16-2-6-18(24)7-3-16)13-26-27-22(29)12-15-4-8-19(9-5-15)28(30)31/h2-11,13H,12,14H2,1H3,(H,27,29)/b26-13+
InChIKeySYEINAVTCWYEFS-LGJNPRDNSA-N
MW577.23 g/mol
LogP5.40
Rot. Bonds9

About N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide

N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide (PubChem CID 46738478) has the molecular formula C23H19Br2N3O5 and a molecular weight of 577.23 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
PubChem CID46738478
Molecular FormulaC23H19Br2N3O5
Molecular Weight577.23 g/mol
Exact Mass574.97
IUPAC NameN-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C23H19Br2N3O5/c1-32-21-11-17(10-20(25)23(21)33-14-16-2-6-18(24)7-3-16)13-26-27-22(29)12-15-4-8-19(9-5-15)28(30)31/h2-11,13H,12,14H2,1H3,(H,27,29)/b26-13+
InChIKeySYEINAVTCWYEFS-LGJNPRDNSA-N
XLogP5.40
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 ≤ 55.40
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]-2-(4-bromophenyl)acetamide
CID 98050578
N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide
CID 126370395
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 124558998
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126370960
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126367562
2-(4-bromophenyl)-N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19061266
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 93066684
2-(4-fluorophenyl)-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126258117
N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309627
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061565
N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061286
N-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 99945403

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide (CID 46738478) is N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide is COc1cc(/C=N/NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccc(Br)cc1.
What is the InChIKey of N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide?
The InChIKey is SYEINAVTCWYEFS-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H19Br2N3O5/c1-32-21-11-17(10-20(25)23(21)33-14-16-2-6-18(24)7-3-16)13-26-27-22(29)12-15-4-8-19(9-5-15)28(30)31/h2-11,13H,12,14H2,1H3,(H,27,29)/b26-13+.
What are the key properties of N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide?
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide has a molecular weight of 577.23 g/mol, XLogP of 5.40, 9 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-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 46738478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).