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

C25H21ClF3N3O4 — CID 19659240

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide
SMILESCCOc1cc(/C=N/NC(=O)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1OCc1ccccc1
InChIInChI=1S/C25H21ClF3N3O4/c1-2-35-22-12-17(8-11-21(22)36-15-16-6-4-3-5-7-16)14-30-32-24(34)23(33)31-20-13-18(25(27,28)29)9-10-19(20)26/h3-14H,2,15H2,1H3,(H,31,33)(H,32,34)/b30-14+
InChIKeyBNTXTVLYRBPTNI-AMVVHIIESA-N
MW519.91 g/mol
LogP5.43
Rot. Bonds8

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide (PubChem CID 19659240) has the molecular formula C25H21ClF3N3O4 and a molecular weight of 519.91 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide
PubChem CID19659240
Molecular FormulaC25H21ClF3N3O4
Molecular Weight519.91 g/mol
Exact Mass519.12
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide
SMILESCCOc1cc(/C=N/NC(=O)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1OCc1ccccc1
InChIInChI=1S/C25H21ClF3N3O4/c1-2-35-22-12-17(8-11-21(22)36-15-16-6-4-3-5-7-16)14-30-32-24(34)23(33)31-20-13-18(25(27,28)29)9-10-19(20)26/h3-14H,2,15H2,1H3,(H,31,33)(H,32,34)/b30-14+
InChIKeyBNTXTVLYRBPTNI-AMVVHIIESA-N
XLogP5.43
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.91
LogP ≤ 55.43
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'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4053036
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 6904459
N-(2-chlorophenyl)-N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]oxamide
CID 8931980
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 3275320
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)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 135679282
N-(3,4-dimethylphenyl)-N'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 171981257
N'-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-propan-2-yloxamide
CID 9351747
N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-chlorophenyl)oxamide
CID 19660186
N-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 4008374
N-(3,4-dichlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 5237961
N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)oxamide
CID 3371098

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide (CID 19659240) is N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide is CCOc1cc(/C=N/NC(=O)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1OCc1ccccc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide?
The InChIKey is BNTXTVLYRBPTNI-AMVVHIIESA-N. The full InChI is InChI=1S/C25H21ClF3N3O4/c1-2-35-22-12-17(8-11-21(22)36-15-16-6-4-3-5-7-16)14-30-32-24(34)23(33)31-20-13-18(25(27,28)29)9-10-19(20)26/h3-14H,2,15H2,1H3,(H,31,33)(H,32,34)/b30-14+.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide has a molecular weight of 519.91 g/mol, XLogP of 5.43, 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'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide is sourced from PubChem (CID 19659240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).