N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide

C26H25ClFN3O4 — CID 19661177

IUPACN'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
SMILESCCOc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2CC)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C26H25ClFN3O4/c1-3-18-7-5-6-8-22(18)30-25(32)26(33)31-29-15-17-9-12-23(24(13-17)34-4-2)35-16-19-10-11-20(28)14-21(19)27/h5-15H,3-4,16H2,1-2H3,(H,30,32)(H,31,33)/b29-15+
InChIKeyOSOPSASAPKQLRB-WKULSOCRSA-N
MW497.95 g/mol
LogP5.11
Rot. Bonds9

About N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide

N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide (PubChem CID 19661177) has the molecular formula C26H25ClFN3O4 and a molecular weight of 497.95 g/mol. Its IUPAC name is N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
PubChem CID19661177
Molecular FormulaC26H25ClFN3O4
Molecular Weight497.95 g/mol
Exact Mass497.15
IUPAC NameN'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
SMILESCCOc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2CC)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C26H25ClFN3O4/c1-3-18-7-5-6-8-22(18)30-25(32)26(33)31-29-15-17-9-12-23(24(13-17)34-4-2)35-16-19-10-11-20(28)14-21(19)27/h5-15H,3-4,16H2,1-2H3,(H,30,32)(H,31,33)/b29-15+
InChIKeyOSOPSASAPKQLRB-WKULSOCRSA-N
XLogP5.11
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.95
LogP ≤ 55.11
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'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-chlorophenyl)oxamide
CID 19660186
N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 19660161
N'-[(E)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 19658408
N'-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-(2-ethylphenyl)oxamide
CID 8901090
N-(2-chlorophenyl)-N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]oxamide
CID 8931980
N-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 19658767
N'-[(E)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 19658323
N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126164005
N-(3,4-dichlorophenyl)-N'-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 5221192
N-(4-bromo-2-fluorophenyl)-N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 19660335
N'-[(Z)-(3-chloro-4-methoxyphenyl)methylideneamino]-N-(2-ethylphenyl)oxamide
CID 8900433
N-(2-ethylphenyl)-N'-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 19661771

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide?
The IUPAC name of N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide (CID 19661177) is N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide.
What is the SMILES notation for N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide?
The canonical SMILES for N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide is CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2CC)ccc1OCc1ccc(F)cc1Cl.
What is the InChIKey of N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide?
The InChIKey is OSOPSASAPKQLRB-WKULSOCRSA-N. The full InChI is InChI=1S/C26H25ClFN3O4/c1-3-18-7-5-6-8-22(18)30-25(32)26(33)31-29-15-17-9-12-23(24(13-17)34-4-2)35-16-19-10-11-20(28)14-21(19)27/h5-15H,3-4,16H2,1-2H3,(H,30,32)(H,31,33)/b29-15+.
What are the key properties of N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide?
N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide has a molecular weight of 497.95 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide is sourced from PubChem (CID 19661177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).