N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide

C26H23ClF3N3O4 — CID 4053036

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
SMILESCCOc1cc(C=NNC(=O)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1OCc1cccc(C)c1
InChIInChI=1S/C26H23ClF3N3O4/c1-3-36-23-12-17(7-10-22(23)37-15-18-6-4-5-16(2)11-18)14-31-33-25(35)24(34)32-21-13-19(26(28,29)30)8-9-20(21)27/h4-14H,3,15H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyKTOQGLLQQDMACS-UHFFFAOYSA-N
MW533.93 g/mol
LogP5.73
Rot. Bonds8

About N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide (PubChem CID 4053036) has the molecular formula C26H23ClF3N3O4 and a molecular weight of 533.93 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
PubChem CID4053036
Molecular FormulaC26H23ClF3N3O4
Molecular Weight533.93 g/mol
Exact Mass533.13
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
SMILESCCOc1cc(C=NNC(=O)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1OCc1cccc(C)c1
InChIInChI=1S/C26H23ClF3N3O4/c1-3-36-23-12-17(7-10-22(23)37-15-18-6-4-5-16(2)11-18)14-31-33-25(35)24(34)32-21-13-19(26(28,29)30)8-9-20(21)27/h4-14H,3,15H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyKTOQGLLQQDMACS-UHFFFAOYSA-N
XLogP5.73
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.93
LogP ≤ 55.73
H-Bond Donors ≤ 52
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-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 19659240
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 3275320
N-(3,4-dichlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 5237961
N'-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 19660242
N-(2,5-dimethoxyphenyl)-N'-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 19661521
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4593284
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 5203733
N-(2-chlorophenyl)-N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]oxamide
CID 8931980
N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)oxamide
CID 3371098
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 6904459
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 135679282
1-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5092049

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide (CID 4053036) is N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide is CCOc1cc(C=NNC(=O)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1OCc1cccc(C)c1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide?
The InChIKey is KTOQGLLQQDMACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3O4/c1-3-36-23-12-17(7-10-22(23)37-15-18-6-4-5-16(2)11-18)14-31-33-25(35)24(34)32-21-13-19(26(28,29)30)8-9-20(21)27/h4-14H,3,15H2,1-2H3,(H,32,34)(H,33,35).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide has a molecular weight of 533.93 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 4053036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).