N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide

C25H22ClFN4O4 — CID 126160299

IUPACN'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3ccc(F)c(Cl)c3)c2)cc1C
InChIInChI=1S/C25H22ClFN4O4/c1-15-6-7-18(10-16(15)2)30-24(33)25(34)31-28-13-17-4-3-5-20(11-17)35-14-23(32)29-19-8-9-22(27)21(26)12-19/h3-13H,14H2,1-2H3,(H,29,32)(H,30,33)(H,31,34)/b28-13-
InChIKeyJOWXZFYFQRENJZ-QDTIIGTASA-N
MW496.93 g/mol
LogP4.20
Rot. Bonds7

About N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide

N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide (PubChem CID 126160299) has the molecular formula C25H22ClFN4O4 and a molecular weight of 496.93 g/mol. Its IUPAC name is N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
PubChem CID126160299
Molecular FormulaC25H22ClFN4O4
Molecular Weight496.93 g/mol
Exact Mass496.13
IUPAC NameN'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3ccc(F)c(Cl)c3)c2)cc1C
InChIInChI=1S/C25H22ClFN4O4/c1-15-6-7-18(10-16(15)2)30-24(33)25(34)31-28-13-17-4-3-5-20(11-17)35-14-23(32)29-19-8-9-22(27)21(26)12-19/h3-13H,14H2,1-2H3,(H,29,32)(H,30,33)(H,31,34)/b28-13-
InChIKeyJOWXZFYFQRENJZ-QDTIIGTASA-N
XLogP4.20
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.93
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126169306
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126161944
N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126181524
2,4-dichloro-N-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126026470
N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-chlorophenyl)oxamide
CID 126270674
N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126160178
N'-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 126171272
N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 126175726
N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126266822
N-(3,4-dimethylphenyl)-N'-[(Z)-(3-ethoxyphenyl)methylideneamino]oxamide
CID 8932223
3,4-dichloro-N-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126023505
N'-[(Z)-[3-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126182314

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide?
The IUPAC name of N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide (CID 126160299) is N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide is Cc1ccc(NC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3ccc(F)c(Cl)c3)c2)cc1C.
What is the InChIKey of N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide?
The InChIKey is JOWXZFYFQRENJZ-QDTIIGTASA-N. The full InChI is InChI=1S/C25H22ClFN4O4/c1-15-6-7-18(10-16(15)2)30-24(33)25(34)31-28-13-17-4-3-5-20(11-17)35-14-23(32)29-19-8-9-22(27)21(26)12-19/h3-13H,14H2,1-2H3,(H,29,32)(H,30,33)(H,31,34)/b28-13-.
What are the key properties of N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide?
N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide has a molecular weight of 496.93 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide is sourced from PubChem (CID 126160299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).