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

C24H21ClN4O7 — CID 126382340

IUPACN-[(E)-[3-chloro-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
SMILESCOc1ccccc1NC(=O)COc1c(Cl)cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C24H21ClN4O7/c1-34-20-6-4-3-5-19(20)27-22(30)14-36-23-18(25)11-15(12-21(23)35-2)13-26-28-24(31)16-7-9-17(10-8-16)29(32)33/h3-13H,14H2,1-2H3,(H,27,30)(H,28,31)/b26-13+
InChIKeyJRFURVSLYMFOSA-LGJNPRDNSA-N
MW512.91 g/mol
LogP4.05
Rot. Bonds10

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

N-[(E)-[3-chloro-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide (PubChem CID 126382340) has the molecular formula C24H21ClN4O7 and a molecular weight of 512.91 g/mol. Its IUPAC name is N-[(E)-[3-chloro-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[3-chloro-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
PubChem CID126382340
Molecular FormulaC24H21ClN4O7
Molecular Weight512.91 g/mol
Exact Mass512.11
IUPAC NameN-[(E)-[3-chloro-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
SMILESCOc1ccccc1NC(=O)COc1c(Cl)cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C24H21ClN4O7/c1-34-20-6-4-3-5-19(20)27-22(30)14-36-23-18(25)11-15(12-21(23)35-2)13-26-28-24(31)16-7-9-17(10-8-16)29(32)33/h3-13H,14H2,1-2H3,(H,27,30)(H,28,31)/b26-13+
InChIKeyJRFURVSLYMFOSA-LGJNPRDNSA-N
XLogP4.05
TPSA141.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.91
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 126255697
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
4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126382945
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-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
2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 126389645
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126330929
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 56727043
2-[2-chloro-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126051170

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-[3-chloro-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide (CID 126382340) is N-[(E)-[3-chloro-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-[3-chloro-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-[3-chloro-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide is COc1ccccc1NC(=O)COc1c(Cl)cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of N-[(E)-[3-chloro-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide?
The InChIKey is JRFURVSLYMFOSA-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H21ClN4O7/c1-34-20-6-4-3-5-19(20)27-22(30)14-36-23-18(25)11-15(12-21(23)35-2)13-26-28-24(31)16-7-9-17(10-8-16)29(32)33/h3-13H,14H2,1-2H3,(H,27,30)(H,28,31)/b26-13+.
What are the key properties of N-[(E)-[3-chloro-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide?
N-[(E)-[3-chloro-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide has a molecular weight of 512.91 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-chloro-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 126382340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).