[4-[N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate

C25H21Cl2N3O5 — CID 5060456

IUPAC[4-[N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
SMILESCOc1cc(C(C)=NNC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H21Cl2N3O5/c1-14-4-6-16(7-5-14)25(33)35-21-9-8-17(10-22(21)34-3)15(2)29-30-24(32)23(31)28-20-12-18(26)11-19(27)13-20/h4-13H,1-3H3,(H,28,31)(H,30,32)
InChIKeyWYQMHCKXSUMLLO-UHFFFAOYSA-N
MW514.37 g/mol
LogP5.01
Rot. Bonds6

About [4-[N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate

[4-[N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate (PubChem CID 5060456) has the molecular formula C25H21Cl2N3O5 and a molecular weight of 514.37 g/mol. Its IUPAC name is [4-[N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
PubChem CID5060456
Molecular FormulaC25H21Cl2N3O5
Molecular Weight514.37 g/mol
Exact Mass513.09
IUPAC Name[4-[N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
SMILESCOc1cc(C(C)=NNC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H21Cl2N3O5/c1-14-4-6-16(7-5-14)25(33)35-21-9-8-17(10-22(21)34-3)15(2)29-30-24(32)23(31)28-20-12-18(26)11-19(27)13-20/h4-13H,1-3H3,(H,28,31)(H,30,32)
InChIKeyWYQMHCKXSUMLLO-UHFFFAOYSA-N
XLogP5.01
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.37
LogP ≤ 55.01
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

[4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3599300
[4-[(E)-N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19660207
[4-[(E)-N-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 19660760
[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 4168814
N-(4-chlorophenyl)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 19661284
[4-[(E)-N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19661211
[4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 4624743
[4-[N-[[2-(4-bromoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methylbenzoate
CID 4059758
[4-[N-[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-methylbenzoate
CID 3322567
N-(2,5-dichlorophenyl)-N'-[1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 4097302
[4-[(E)-N-[[2-(2-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19660593
N-(4-bromophenyl)-N'-[1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 3676741

Frequently Asked Questions

What is the IUPAC name of [4-[N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate?
The IUPAC name of [4-[N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate (CID 5060456) is [4-[N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate?
The canonical SMILES for [4-[N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate is COc1cc(C(C)=NNC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)ccc1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate?
The InChIKey is WYQMHCKXSUMLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O5/c1-14-4-6-16(7-5-14)25(33)35-21-9-8-17(10-22(21)34-3)15(2)29-30-24(32)23(31)28-20-12-18(26)11-19(27)13-20/h4-13H,1-3H3,(H,28,31)(H,30,32).
What are the key properties of [4-[N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate?
[4-[N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate has a molecular weight of 514.37 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 5060456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).