[2-[N-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate

C24H20FN3O5 — CID 4547171

IUPAC[2-[N-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccccc2C(C)=NNC(=O)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C24H20FN3O5/c1-15(27-28-23(30)22(29)26-18-12-10-17(25)11-13-18)20-8-3-4-9-21(20)33-24(31)16-6-5-7-19(14-16)32-2/h3-14H,1-2H3,(H,26,29)(H,28,30)
InChIKeyHCEIKYOKCQDFKT-UHFFFAOYSA-N
MW449.44 g/mol
LogP3.53
Rot. Bonds6

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

[2-[N-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate (PubChem CID 4547171) has the molecular formula C24H20FN3O5 and a molecular weight of 449.44 g/mol. Its IUPAC name is [2-[N-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-[N-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
PubChem CID4547171
Molecular FormulaC24H20FN3O5
Molecular Weight449.44 g/mol
Exact Mass449.14
IUPAC Name[2-[N-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccccc2C(C)=NNC(=O)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C24H20FN3O5/c1-15(27-28-23(30)22(29)26-18-12-10-17(25)11-13-18)20-8-3-4-9-21(20)33-24(31)16-6-5-7-19(14-16)32-2/h3-14H,1-2H3,(H,26,29)(H,28,30)
InChIKeyHCEIKYOKCQDFKT-UHFFFAOYSA-N
XLogP3.53
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[2-[N-[[2-(3,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate
CID 4126477
[4-[(E)-N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19661211
[2-methoxy-4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 3-methoxybenzoate
CID 19661391
[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 19661490
[2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 4085294
[2-(phenylcarbamoyl)phenyl] 3-methoxybenzoate
CID 837711
[2-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-methoxybenzoate
CID 4111127
[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 19659512
N'-[1-(2-hydroxyphenyl)ethylideneamino]-N-(4-methoxyphenyl)oxamide
CID 3527401
[2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 19659419
[4-[N-[[2-(4-bromoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methylbenzoate
CID 4059758
N-(4-fluorophenyl)-2-[(3-methoxybenzoyl)amino]benzamide
CID 1228531

Frequently Asked Questions

What is the IUPAC name of [2-[N-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate?
The IUPAC name of [2-[N-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate (CID 4547171) is [2-[N-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate.
What is the SMILES notation for [2-[N-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate?
The canonical SMILES for [2-[N-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccccc2C(C)=NNC(=O)C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of [2-[N-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate?
The InChIKey is HCEIKYOKCQDFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O5/c1-15(27-28-23(30)22(29)26-18-12-10-17(25)11-13-18)20-8-3-4-9-21(20)33-24(31)16-6-5-7-19(14-16)32-2/h3-14H,1-2H3,(H,26,29)(H,28,30).
What are the key properties of [2-[N-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate?
[2-[N-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate has a molecular weight of 449.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 4547171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).