[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate

C25H22N4O8 — CID 4245077

IUPAC[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate
SMILESCOc1ccccc1NC(=O)C(=O)NN=C(C)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C25H22N4O8/c1-15(27-28-24(31)23(30)26-19-6-4-5-7-20(19)35-2)17-10-13-21(22(14-17)36-3)37-25(32)16-8-11-18(12-9-16)29(33)34/h4-14H,1-3H3,(H,26,30)(H,28,31)
InChIKeyZEPJQLYYOTWZIT-UHFFFAOYSA-N
MW506.47 g/mol
LogP3.31
Rot. Bonds8

About [2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate

[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate (PubChem CID 4245077) has the molecular formula C25H22N4O8 and a molecular weight of 506.47 g/mol. Its IUPAC name is [2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate
PubChem CID4245077
Molecular FormulaC25H22N4O8
Molecular Weight506.47 g/mol
Exact Mass506.14
IUPAC Name[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate
SMILESCOc1ccccc1NC(=O)C(=O)NN=C(C)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1
InChIInChI=1S/C25H22N4O8/c1-15(27-28-24(31)23(30)26-19-6-4-5-7-20(19)35-2)17-10-13-21(22(14-17)36-3)37-25(32)16-8-11-18(12-9-16)29(33)34/h4-14H,1-3H3,(H,26,30)(H,28,31)
InChIKeyZEPJQLYYOTWZIT-UHFFFAOYSA-N
XLogP3.31
TPSA158.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 4168814
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 5339753
[4-[(E)-N-[[2-(2-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19661363
[4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3599300
[2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 4085294
N-(2,5-dimethoxyphenyl)-N'-[(E)-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]ethylideneamino]oxamide
CID 19659217
[2-[N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate
CID 4143621
[4-[N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-nitrobenzoate
CID 3335730
N'-[(E)-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-N-(2-methoxyphenyl)oxamide
CID 19659649
[4-[(E)-N-[[2-(2-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19660593
[4-[(E)-N-[[2-(2,3-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19661579
[4-[N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
CID 5060456

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate (CID 4245077) is [2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate is COc1ccccc1NC(=O)C(=O)NN=C(C)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate?
The InChIKey is ZEPJQLYYOTWZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O8/c1-15(27-28-24(31)23(30)26-19-6-4-5-7-20(19)35-2)17-10-13-21(22(14-17)36-3)37-25(32)16-8-11-18(12-9-16)29(33)34/h4-14H,1-3H3,(H,26,30)(H,28,31).
What are the key properties of [2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate?
[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate has a molecular weight of 506.47 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 4245077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).