[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

C25H23N3O5 — CID 3857107

IUPAC[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCCOc1ccc(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3cccc(C)c3)cc2)cc1
InChIInChI=1S/C25H23N3O5/c1-3-32-21-13-9-20(10-14-21)27-23(29)24(30)28-26-16-18-7-11-22(12-8-18)33-25(31)19-6-4-5-17(2)15-19/h4-16H,3H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyDBOUWYPZTUBQSS-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.70
Rot. Bonds7

About [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 3857107) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
PubChem CID3857107
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCCOc1ccc(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3cccc(C)c3)cc2)cc1
InChIInChI=1S/C25H23N3O5/c1-3-32-21-13-9-20(10-14-21)27-23(29)24(30)28-26-16-18-7-11-22(12-8-18)33-25(31)19-6-4-5-17(2)15-19/h4-16H,3H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyDBOUWYPZTUBQSS-UHFFFAOYSA-N
XLogP3.70
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.70
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-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6185422
[4-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3848106
[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060162
[4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3583709
[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6283934
[4-[(Z)-[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6073993
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 4674193
N-(3-methylphenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]oxamide
CID 8988901
[4-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3401102
[4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6056663
[4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 4244003
N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide
CID 8932255

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 3857107) is [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is CCOc1ccc(NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3cccc(C)c3)cc2)cc1.
What is the InChIKey of [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The InChIKey is DBOUWYPZTUBQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-3-32-21-13-9-20(10-14-21)27-23(29)24(30)28-26-16-18-7-11-22(12-8-18)33-25(31)19-6-4-5-17(2)15-19/h4-16H,3H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 445.48 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 3857107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).