N-[(E)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide

C24H20ClFN4O6 — CID 126366921

IUPACN-[(E)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H20ClFN4O6/c1-2-35-21-12-15(13-27-29-24(32)16-3-9-19(10-4-16)30(33)34)11-20(25)23(21)36-14-22(31)28-18-7-5-17(26)6-8-18/h3-13H,2,14H2,1H3,(H,28,31)(H,29,32)/b27-13+
InChIKeyFEGYGPVIYLIQDN-UVHMKAGCSA-N
MW514.90 g/mol
LogP4.57
Rot. Bonds10

About N-[(E)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide

N-[(E)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide (PubChem CID 126366921) has the molecular formula C24H20ClFN4O6 and a molecular weight of 514.90 g/mol. Its IUPAC name is N-[(E)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
PubChem CID126366921
Molecular FormulaC24H20ClFN4O6
Molecular Weight514.90 g/mol
Exact Mass514.11
IUPAC NameN-[(E)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H20ClFN4O6/c1-2-35-21-12-15(13-27-29-24(32)16-3-9-19(10-4-16)30(33)34)11-20(25)23(21)36-14-22(31)28-18-7-5-17(26)6-8-18/h3-13H,2,14H2,1H3,(H,28,31)(H,29,32)/b27-13+
InChIKeyFEGYGPVIYLIQDN-UVHMKAGCSA-N
XLogP4.57
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.90
LogP ≤ 54.57
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-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 126266144
4-chloro-N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126272755
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]benzamide
CID 126262841
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126270003
N-[(E)-[3-chloro-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126382340
N-[(E)-[3-chloro-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126269814
N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 126255697
N-[(E)-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126382214
methyl 2-[2-chloro-6-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3946078
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506655
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126267673
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126278176

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide (CID 126366921) is N-[(E)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide is CCOc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-[(E)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide?
The InChIKey is FEGYGPVIYLIQDN-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H20ClFN4O6/c1-2-35-21-12-15(13-27-29-24(32)16-3-9-19(10-4-16)30(33)34)11-20(25)23(21)36-14-22(31)28-18-7-5-17(26)6-8-18/h3-13H,2,14H2,1H3,(H,28,31)(H,29,32)/b27-13+.
What are the key properties of N-[(E)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide?
N-[(E)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide has a molecular weight of 514.90 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 126366921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).