N-[(E)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-nitrobenzamide

C24H20BrClN4O6 — CID 126257388

IUPACN-[(E)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-nitrobenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc(Br)c1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C24H20BrClN4O6/c1-2-35-21-11-15(13-27-29-24(32)16-6-5-7-17(12-16)30(33)34)10-18(25)23(21)36-14-22(31)28-20-9-4-3-8-19(20)26/h3-13H,2,14H2,1H3,(H,28,31)(H,29,32)/b27-13+
InChIKeyOWIJZWPGXSPEDF-UVHMKAGCSA-N
MW575.80 g/mol
LogP5.19
Rot. Bonds10

About N-[(E)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-nitrobenzamide

N-[(E)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-nitrobenzamide (PubChem CID 126257388) has the molecular formula C24H20BrClN4O6 and a molecular weight of 575.80 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-nitrobenzamide
PubChem CID126257388
Molecular FormulaC24H20BrClN4O6
Molecular Weight575.80 g/mol
Exact Mass574.03
IUPAC NameN-[(E)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-nitrobenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc(Br)c1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C24H20BrClN4O6/c1-2-35-21-11-15(13-27-29-24(32)16-6-5-7-17(12-16)30(33)34)10-18(25)23(21)36-14-22(31)28-20-9-4-3-8-19(20)26/h3-13H,2,14H2,1H3,(H,28,31)(H,29,32)/b27-13+
InChIKeyOWIJZWPGXSPEDF-UVHMKAGCSA-N
XLogP5.19
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.80
LogP ≤ 55.19
H-Bond Donors ≤ 52
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-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126268728
N-[(E)-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126272778
N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126274135
N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126278480
N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126262075
N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126262860
N-[(E)-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126254136
N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide
CID 126270832
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126260711
N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 126255697
N-[(E)-[3-bromo-4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126014183
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-(2-chlorophenyl)acetamide
CID 1284879

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-nitrobenzamide (CID 126257388) is N-[(E)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-nitrobenzamide is CCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc(Br)c1OCC(=O)Nc1ccccc1Cl.
What is the InChIKey of N-[(E)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-nitrobenzamide?
The InChIKey is OWIJZWPGXSPEDF-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H20BrClN4O6/c1-2-35-21-11-15(13-27-29-24(32)16-6-5-7-17(12-16)30(33)34)10-18(25)23(21)36-14-22(31)28-20-9-4-3-8-19(20)26/h3-13H,2,14H2,1H3,(H,28,31)(H,29,32)/b27-13+.
What are the key properties of N-[(E)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-nitrobenzamide?
N-[(E)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-nitrobenzamide has a molecular weight of 575.80 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 126257388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).