N-(3-chloro-4-methylphenyl)-N'-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide

C24H20ClN5O8 — CID 19661726

IUPACN-(3-chloro-4-methylphenyl)-N'-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide
SMILESCOc1cc(/C(C)=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C24H20ClN5O8/c1-13-4-6-16(11-18(13)25)26-23(31)24(32)28-27-14(2)15-5-8-21(22(10-15)37-3)38-20-9-7-17(29(33)34)12-19(20)30(35)36/h4-12H,1-3H3,(H,26,31)(H,28,32)/b27-14+
InChIKeyYCALKVZPGSKEFY-MZJWZYIUSA-N
MW541.90 g/mol
LogP4.74
Rot. Bonds8

About N-(3-chloro-4-methylphenyl)-N'-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide

N-(3-chloro-4-methylphenyl)-N'-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide (PubChem CID 19661726) has the molecular formula C24H20ClN5O8 and a molecular weight of 541.90 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N'-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-N'-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide
PubChem CID19661726
Molecular FormulaC24H20ClN5O8
Molecular Weight541.90 g/mol
Exact Mass541.10
IUPAC NameN-(3-chloro-4-methylphenyl)-N'-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide
SMILESCOc1cc(/C(C)=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C24H20ClN5O8/c1-13-4-6-16(11-18(13)25)26-23(31)24(32)28-27-14(2)15-5-8-21(22(10-15)37-3)38-20-9-7-17(29(33)34)12-19(20)30(35)36/h4-12H,1-3H3,(H,26,31)(H,28,32)/b27-14+
InChIKeyYCALKVZPGSKEFY-MZJWZYIUSA-N
XLogP4.74
TPSA175.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.90
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-(2,5-dimethoxyphenyl)-N'-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide
CID 19659217
N-(3-chloro-4-methylphenyl)-N'-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]oxamide
CID 135554180
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide
CID 4143596
N-(3-chloro-4-methylphenyl)-N'-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]oxamide
CID 19659943
[4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 3322567
N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 4520832
N-(4-chlorophenyl)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 19661284
4-(4-chloro-2-nitrophenoxy)-N-(3,4-dimethylphenyl)-3-methoxybenzamide
CID 18281892
N-(3-chloro-4-methylphenyl)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]oxamide
CID 135722639
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]propanamide
CID 19661623
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6138668
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 5339753

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide (CID 19661726) is N-(3-chloro-4-methylphenyl)-N'-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N'-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-N'-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide is COc1cc(/C(C)=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(3-chloro-4-methylphenyl)-N'-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide?
The InChIKey is YCALKVZPGSKEFY-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H20ClN5O8/c1-13-4-6-16(11-18(13)25)26-23(31)24(32)28-27-14(2)15-5-8-21(22(10-15)37-3)38-20-9-7-17(29(33)34)12-19(20)30(35)36/h4-12H,1-3H3,(H,26,31)(H,28,32)/b27-14+.
What are the key properties of N-(3-chloro-4-methylphenyl)-N'-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide?
N-(3-chloro-4-methylphenyl)-N'-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide has a molecular weight of 541.90 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-N'-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide is sourced from PubChem (CID 19661726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).