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

C25H22ClN3O6 — CID 19661211

IUPAC[4-[(E)-N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(/C(C)=N/NC(=O)C(=O)Nc3ccc(Cl)cc3)cc2OC)c1
InChIInChI=1S/C25H22ClN3O6/c1-15(28-29-24(31)23(30)27-19-10-8-18(26)9-11-19)16-7-12-21(22(14-16)34-3)35-25(32)17-5-4-6-20(13-17)33-2/h4-14H,1-3H3,(H,27,30)(H,29,31)/b28-15+
InChIKeyPYYKYQDGKBFCAQ-RWPZCVJISA-N
MW495.92 g/mol
LogP4.06
Rot. Bonds7

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

[4-[(E)-N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate (PubChem CID 19661211) has the molecular formula C25H22ClN3O6 and a molecular weight of 495.92 g/mol. Its IUPAC name is [4-[(E)-N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate
PubChem CID19661211
Molecular FormulaC25H22ClN3O6
Molecular Weight495.92 g/mol
Exact Mass495.12
IUPAC Name[4-[(E)-N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(/C(C)=N/NC(=O)C(=O)Nc3ccc(Cl)cc3)cc2OC)c1
InChIInChI=1S/C25H22ClN3O6/c1-15(28-29-24(31)23(30)27-19-10-8-18(26)9-11-19)16-7-12-21(22(14-16)34-3)35-25(32)17-5-4-6-20(13-17)33-2/h4-14H,1-3H3,(H,27,30)(H,29,31)/b28-15+
InChIKeyPYYKYQDGKBFCAQ-RWPZCVJISA-N
XLogP4.06
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.92
LogP ≤ 54.06
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

[2-methoxy-4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 3-methoxybenzoate
CID 19661391
N-(4-chlorophenyl)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 19661284
[4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 4624743
[4-[(E)-N-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 19660760
[4-[N-[[2-(4-bromoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methylbenzoate
CID 4059758
[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 4168814
[4-[N-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
CID 5060456
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
[2-[N-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
CID 4547171
N-(4-chlorophenyl)-N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxamide
CID 19661028
[2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 19659419
[4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3599300

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate?
The IUPAC name of [4-[(E)-N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate (CID 19661211) is [4-[(E)-N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate.
What is the SMILES notation for [4-[(E)-N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate?
The canonical SMILES for [4-[(E)-N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(/C(C)=N/NC(=O)C(=O)Nc3ccc(Cl)cc3)cc2OC)c1.
What is the InChIKey of [4-[(E)-N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate?
The InChIKey is PYYKYQDGKBFCAQ-RWPZCVJISA-N. The full InChI is InChI=1S/C25H22ClN3O6/c1-15(28-29-24(31)23(30)27-19-10-8-18(26)9-11-19)16-7-12-21(22(14-16)34-3)35-25(32)17-5-4-6-20(13-17)33-2/h4-14H,1-3H3,(H,27,30)(H,29,31)/b28-15+.
What are the key properties of [4-[(E)-N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate?
[4-[(E)-N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate has a molecular weight of 495.92 g/mol, XLogP of 4.06, 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-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methoxybenzoate is sourced from PubChem (CID 19661211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).