N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide

C23H18Cl2N4O6 — CID 126255697

IUPACN-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C23H18Cl2N4O6/c1-34-20-11-14(12-26-28-23(31)15-6-8-16(9-7-15)29(32)33)10-18(25)22(20)35-13-21(30)27-19-5-3-2-4-17(19)24/h2-12H,13H2,1H3,(H,27,30)(H,28,31)/b26-12+
InChIKeyIVIJOTIXHQCWEW-RPPGKUMJSA-N
MW517.33 g/mol
LogP4.69
Rot. Bonds9

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

N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide (PubChem CID 126255697) has the molecular formula C23H18Cl2N4O6 and a molecular weight of 517.33 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide
PubChem CID126255697
Molecular FormulaC23H18Cl2N4O6
Molecular Weight517.33 g/mol
Exact Mass516.06
IUPAC NameN-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C23H18Cl2N4O6/c1-34-20-11-14(12-26-28-23(31)15-6-8-16(9-7-15)29(32)33)10-18(25)22(20)35-13-21(30)27-19-5-3-2-4-17(19)24/h2-12H,13H2,1H3,(H,27,30)(H,28,31)/b26-12+
InChIKeyIVIJOTIXHQCWEW-RPPGKUMJSA-N
XLogP4.69
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.33
LogP ≤ 54.69
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-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
methyl 2-[2-chloro-6-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3946078
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126278176
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 126275043
N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126274135
N-[(E)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126366921
N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 126266144
4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126382945
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126330929
N-(2-chlorophenyl)-2-[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetamide
CID 126260068
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 56727043

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide (CID 126255697) is N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide is COc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccccc1Cl.
What is the InChIKey of N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide?
The InChIKey is IVIJOTIXHQCWEW-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H18Cl2N4O6/c1-34-20-11-14(12-26-28-23(31)15-6-8-16(9-7-15)29(32)33)10-18(25)22(20)35-13-21(30)27-19-5-3-2-4-17(19)24/h2-12H,13H2,1H3,(H,27,30)(H,28,31)/b26-12+.
What are the key properties of N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide?
N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide has a molecular weight of 517.33 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 126255697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).