[4-[(E)-N-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methoxybenzoate

C25H21ClFN3O6 — CID 19660760

IUPAC[4-[(E)-N-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C(C)=N/NC(=O)C(=O)Nc3ccc(F)c(Cl)c3)cc2OC)cc1
InChIInChI=1S/C25H21ClFN3O6/c1-14(29-30-24(32)23(31)28-17-7-10-20(27)19(26)13-17)16-6-11-21(22(12-16)35-3)36-25(33)15-4-8-18(34-2)9-5-15/h4-13H,1-3H3,(H,28,31)(H,30,32)/b29-14+
InChIKeyLKBLJLKVFHZLRY-IPPBACCNSA-N
MW513.91 g/mol
LogP4.19
Rot. Bonds7

About [4-[(E)-N-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methoxybenzoate

[4-[(E)-N-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methoxybenzoate (PubChem CID 19660760) has the molecular formula C25H21ClFN3O6 and a molecular weight of 513.91 g/mol. Its IUPAC name is [4-[(E)-N-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-N-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methoxybenzoate
PubChem CID19660760
Molecular FormulaC25H21ClFN3O6
Molecular Weight513.91 g/mol
Exact Mass513.11
IUPAC Name[4-[(E)-N-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C(C)=N/NC(=O)C(=O)Nc3ccc(F)c(Cl)c3)cc2OC)cc1
InChIInChI=1S/C25H21ClFN3O6/c1-14(29-30-24(32)23(31)28-17-7-10-20(27)19(26)13-17)16-6-11-21(22(12-16)35-3)36-25(33)15-4-8-18(34-2)9-5-15/h4-13H,1-3H3,(H,28,31)(H,30,32)/b29-14+
InChIKeyLKBLJLKVFHZLRY-IPPBACCNSA-N
XLogP4.19
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.91
LogP ≤ 54.19
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-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
CID 5060456
N-(4-chlorophenyl)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 19661284
[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 4168814
[4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 4140531
[4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 3322567
[4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3599300
[4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 4624743
N-(4-chlorophenyl)-N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxamide
CID 19661028
N'-(3-chloro-4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44998409
[2-methoxy-4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 3-methoxybenzoate
CID 19661391
N-(3-chloro-4-methylphenyl)-N'-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]oxamide
CID 135554180

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methoxybenzoate?
The IUPAC name of [4-[(E)-N-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methoxybenzoate (CID 19660760) is [4-[(E)-N-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[(E)-N-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[(E)-N-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C(C)=N/NC(=O)C(=O)Nc3ccc(F)c(Cl)c3)cc2OC)cc1.
What is the InChIKey of [4-[(E)-N-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methoxybenzoate?
The InChIKey is LKBLJLKVFHZLRY-IPPBACCNSA-N. The full InChI is InChI=1S/C25H21ClFN3O6/c1-14(29-30-24(32)23(31)28-17-7-10-20(27)19(26)13-17)16-6-11-21(22(12-16)35-3)36-25(33)15-4-8-18(34-2)9-5-15/h4-13H,1-3H3,(H,28,31)(H,30,32)/b29-14+.
What are the key properties of [4-[(E)-N-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methoxybenzoate?
[4-[(E)-N-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methoxybenzoate has a molecular weight of 513.91 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-N-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 19660760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).