N'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide

C26H24ClFN4O5 — CID 126270578

IUPACN'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)NCc2ccc(C)cc2)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H24ClFN4O5/c1-16-3-5-17(6-4-16)13-29-25(34)26(35)32-30-14-18-7-10-22(23(11-18)36-2)37-15-24(33)31-19-8-9-21(28)20(27)12-19/h3-12,14H,13,15H2,1-2H3,(H,29,34)(H,31,33)(H,32,35)/b30-14-
InChIKeyKBAXPYUTWYDFLB-CPDSRJINSA-N
MW526.95 g/mol
LogP3.58
Rot. Bonds9

About N'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide

N'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide (PubChem CID 126270578) has the molecular formula C26H24ClFN4O5 and a molecular weight of 526.95 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
PubChem CID126270578
Molecular FormulaC26H24ClFN4O5
Molecular Weight526.95 g/mol
Exact Mass526.14
IUPAC NameN'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)NCc2ccc(C)cc2)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H24ClFN4O5/c1-16-3-5-17(6-4-16)13-29-25(34)26(35)32-30-14-18-7-10-22(23(11-18)36-2)37-15-24(33)31-19-8-9-21(28)20(27)12-19/h3-12,14H,13,15H2,1-2H3,(H,29,34)(H,31,33)(H,32,35)/b30-14-
InChIKeyKBAXPYUTWYDFLB-CPDSRJINSA-N
XLogP3.58
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.95
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126160542
N'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126275304
N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126257696
N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126163320
N'-[[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-ethyloxamide
CID 4032618
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126169650
N'-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126266405
N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126181971
N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126166310
N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 126173573
N'-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 126264030
N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126261578

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide?
The IUPAC name of N'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide (CID 126270578) is N'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide?
The canonical SMILES for N'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide is COc1cc(/C=N\NC(=O)C(=O)NCc2ccc(C)cc2)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide?
The InChIKey is KBAXPYUTWYDFLB-CPDSRJINSA-N. The full InChI is InChI=1S/C26H24ClFN4O5/c1-16-3-5-17(6-4-16)13-29-25(34)26(35)32-30-14-18-7-10-22(23(11-18)36-2)37-15-24(33)31-19-8-9-21(28)20(27)12-19/h3-12,14H,13,15H2,1-2H3,(H,29,34)(H,31,33)(H,32,35)/b30-14-.
What are the key properties of N'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide?
N'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide has a molecular weight of 526.95 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide is sourced from PubChem (CID 126270578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).