[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate

C18H18N2O4 — CID 576711

IUPAC[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
SMILESCCOC(=O)NN=Cc1ccc(OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18N2O4/c1-3-23-18(22)20-19-12-14-6-10-16(11-7-14)24-17(21)15-8-4-13(2)5-9-15/h4-12H,3H2,1-2H3,(H,20,22)
InChIKeyPSALVBAVWKBZGF-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.29
Rot. Bonds5

About [4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate

[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate (PubChem CID 576711) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is [4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
PubChem CID576711
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
SMILESCCOC(=O)NN=Cc1ccc(OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18N2O4/c1-3-23-18(22)20-19-12-14-6-10-16(11-7-14)24-17(21)15-8-4-13(2)5-9-15/h4-12H,3H2,1-2H3,(H,20,22)
InChIKeyPSALVBAVWKBZGF-UHFFFAOYSA-N
XLogP3.29
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate
CID 90120945
[4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5115377
[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3497744
[4-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 3742555
4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid
CID 6861608
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51062016
[4-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3845056
[4-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5334777
[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl] methanesulfonate
CID 134122547
[4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 5416155
4-ethoxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 4249365
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6002745

Frequently Asked Questions

What is the IUPAC name of [4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate (CID 576711) is [4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate is CCOC(=O)NN=Cc1ccc(OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The InChIKey is PSALVBAVWKBZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-3-23-18(22)20-19-12-14-6-10-16(11-7-14)24-17(21)15-8-4-13(2)5-9-15/h4-12H,3H2,1-2H3,(H,20,22).
What are the key properties of [4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate has a molecular weight of 326.35 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 576711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).