[2-methoxy-4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 3-methoxybenzoate

C26H22F3N3O6 — CID 19661391

IUPAC[2-methoxy-4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(/C(C)=N/NC(=O)C(=O)Nc3ccc(C(F)(F)F)cc3)cc2OC)c1
InChIInChI=1S/C26H22F3N3O6/c1-15(31-32-24(34)23(33)30-19-10-8-18(9-11-19)26(27,28)29)16-7-12-21(22(14-16)37-3)38-25(35)17-5-4-6-20(13-17)36-2/h4-14H,1-3H3,(H,30,33)(H,32,34)/b31-15+
InChIKeySTNDCEXXCNYCGR-IBBHUPRXSA-N
MW529.47 g/mol
LogP4.42
Rot. Bonds7

About [2-methoxy-4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 3-methoxybenzoate

[2-methoxy-4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 3-methoxybenzoate (PubChem CID 19661391) has the molecular formula C26H22F3N3O6 and a molecular weight of 529.47 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 3-methoxybenzoate
PubChem CID19661391
Molecular FormulaC26H22F3N3O6
Molecular Weight529.47 g/mol
Exact Mass529.15
IUPAC Name[2-methoxy-4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(/C(C)=N/NC(=O)C(=O)Nc3ccc(C(F)(F)F)cc3)cc2OC)c1
InChIInChI=1S/C26H22F3N3O6/c1-15(31-32-24(34)23(33)30-19-10-8-18(9-11-19)26(27,28)29)16-7-12-21(22(14-16)37-3)38-25(35)17-5-4-6-20(13-17)36-2/h4-14H,1-3H3,(H,30,33)(H,32,34)/b31-15+
InChIKeySTNDCEXXCNYCGR-IBBHUPRXSA-N
XLogP4.42
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19661211
[4-[N-[[2-(4-bromoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methylbenzoate
CID 4059758
[4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate
CID 19658629
[2-methoxy-4-[[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 4694693
[2-[N-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
CID 4547171
methyl 2-[[2-[2-[1-[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4615611
[4-[(E)-N-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 19660760
[2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 19659419
[4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 4624743
N-(4-bromophenyl)-N'-[1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 3676741
N-(4-chlorophenyl)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 19661284
(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate
CID 8868766

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 3-methoxybenzoate?
The IUPAC name of [2-methoxy-4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 3-methoxybenzoate (CID 19661391) is [2-methoxy-4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 3-methoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 3-methoxybenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(/C(C)=N/NC(=O)C(=O)Nc3ccc(C(F)(F)F)cc3)cc2OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 3-methoxybenzoate?
The InChIKey is STNDCEXXCNYCGR-IBBHUPRXSA-N. The full InChI is InChI=1S/C26H22F3N3O6/c1-15(31-32-24(34)23(33)30-19-10-8-18(9-11-19)26(27,28)29)16-7-12-21(22(14-16)37-3)38-25(35)17-5-4-6-20(13-17)36-2/h4-14H,1-3H3,(H,30,33)(H,32,34)/b31-15+.
What are the key properties of [2-methoxy-4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 3-methoxybenzoate?
[2-methoxy-4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 3-methoxybenzoate has a molecular weight of 529.47 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 19661391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).