N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide

C17H13ClF3N3O4 — CID 135679282

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
SMILESCOc1cc(/C=N/NC(=O)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1O
InChIInChI=1S/C17H13ClF3N3O4/c1-28-14-6-9(2-5-13(14)25)8-22-24-16(27)15(26)23-12-7-10(17(19,20)21)3-4-11(12)18/h2-8,25H,1H3,(H,23,26)(H,24,27)/b22-8+
InChIKeyCRMQKJSJSDFDPG-GZIVZEMBSA-N
MW415.76 g/mol
LogP3.16
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide (PubChem CID 135679282) has the molecular formula C17H13ClF3N3O4 and a molecular weight of 415.76 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
PubChem CID135679282
Molecular FormulaC17H13ClF3N3O4
Molecular Weight415.76 g/mol
Exact Mass415.05
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
SMILESCOc1cc(/C=N/NC(=O)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1O
InChIInChI=1S/C17H13ClF3N3O4/c1-28-14-6-9(2-5-13(14)25)8-22-24-16(27)15(26)23-12-7-10(17(19,20)21)3-4-11(12)18/h2-8,25H,1H3,(H,23,26)(H,24,27)/b22-8+
InChIKeyCRMQKJSJSDFDPG-GZIVZEMBSA-N
XLogP3.16
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.76
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(3-methoxyphenyl)methylideneamino]oxamide
CID 4166909
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 5203733
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 19659240
N-(3-chloro-4-methylphenyl)-N'-[(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 4596393
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]oxamide
CID 4670220
N-(2-chlorophenyl)-N'-[(3,4-dimethoxyphenyl)methylideneamino]oxamide
CID 4992748
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4053036
N-(2-ethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 136864574
N-(3-chlorophenyl)-N'-[(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 3102361
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(2,4-dichlorophenyl)methylideneamino]oxamide
CID 5086061
N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-N'-[(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 5049729
N-(2-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 135554201

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide (CID 135679282) is N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide is COc1cc(/C=N/NC(=O)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1O.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide?
The InChIKey is CRMQKJSJSDFDPG-GZIVZEMBSA-N. The full InChI is InChI=1S/C17H13ClF3N3O4/c1-28-14-6-9(2-5-13(14)25)8-22-24-16(27)15(26)23-12-7-10(17(19,20)21)3-4-11(12)18/h2-8,25H,1H3,(H,23,26)(H,24,27)/b22-8+.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide has a molecular weight of 415.76 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide is sourced from PubChem (CID 135679282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).