[4-[[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-nitrobenzoate

C25H21N5O8 — CID 5090384

IUPAC[4-[[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-nitrobenzoate
SMILESCOc1cc(C=NNC(=O)C(=O)Nc2ccc(NC(C)=O)cc2)ccc1OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H21N5O8/c1-15(31)27-17-8-10-18(11-9-17)28-23(32)24(33)29-26-14-16-7-12-21(22(13-16)37-2)38-25(34)19-5-3-4-6-20(19)30(35)36/h3-14H,1-2H3,(H,27,31)(H,28,32)(H,29,33)
InChIKeyUEWVICSDRLLGKY-UHFFFAOYSA-N
MW519.47 g/mol
LogP2.87
Rot. Bonds8

About [4-[[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-nitrobenzoate

[4-[[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-nitrobenzoate (PubChem CID 5090384) has the molecular formula C25H21N5O8 and a molecular weight of 519.47 g/mol. Its IUPAC name is [4-[[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[4-[[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-nitrobenzoate
PubChem CID5090384
Molecular FormulaC25H21N5O8
Molecular Weight519.47 g/mol
Exact Mass519.14
IUPAC Name[4-[[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-nitrobenzoate
SMILESCOc1cc(C=NNC(=O)C(=O)Nc2ccc(NC(C)=O)cc2)ccc1OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H21N5O8/c1-15(31)27-17-8-10-18(11-9-17)28-23(32)24(33)29-26-14-16-7-12-21(22(13-16)37-2)38-25(34)19-5-3-4-6-20(19)30(35)36/h3-14H,1-2H3,(H,27,31)(H,28,32)(H,29,33)
InChIKeyUEWVICSDRLLGKY-UHFFFAOYSA-N
XLogP2.87
TPSA178.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 52.87
H-Bond Donors ≤ 53
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

[4-[N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 2-nitrobenzoate
CID 3335730
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 36827910
[2-methoxy-4-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5446905
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 51060495
[4-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 4225324
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
CID 3444524
[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4290170
[4-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4110077
[4-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate
CID 6027427
N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 4520832
[2-methoxy-4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 19659419
2-chloro-N-[(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 958341

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-nitrobenzoate?
The IUPAC name of [4-[[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-nitrobenzoate (CID 5090384) is [4-[[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-nitrobenzoate.
What is the SMILES notation for [4-[[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-nitrobenzoate?
The canonical SMILES for [4-[[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-nitrobenzoate is COc1cc(C=NNC(=O)C(=O)Nc2ccc(NC(C)=O)cc2)ccc1OC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [4-[[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-nitrobenzoate?
The InChIKey is UEWVICSDRLLGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O8/c1-15(31)27-17-8-10-18(11-9-17)28-23(32)24(33)29-26-14-16-7-12-21(22(13-16)37-2)38-25(34)19-5-3-4-6-20(19)30(35)36/h3-14H,1-2H3,(H,27,31)(H,28,32)(H,29,33).
What are the key properties of [4-[[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-nitrobenzoate?
[4-[[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-nitrobenzoate has a molecular weight of 519.47 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-nitrobenzoate is sourced from PubChem (CID 5090384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).