[4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate

C20H22N2O4 — CID 6029290

IUPAC[4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(C)=O)cc2)cc1
InChIInChI=1S/C20H22N2O4/c1-3-4-13-25-18-11-7-17(8-12-18)20(24)26-19-9-5-16(6-10-19)14-21-22-15(2)23/h5-12,14H,3-4,13H2,1-2H3,(H,22,23)/b21-14+
InChIKeyFDGNOKXTONZLFK-KGENOOAVSA-N
MW354.41 g/mol
LogP3.55
Rot. Bonds8

About [4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate

[4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate (PubChem CID 6029290) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
PubChem CID6029290
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(C)=O)cc2)cc1
InChIInChI=1S/C20H22N2O4/c1-3-4-13-25-18-11-7-17(8-12-18)20(24)26-19-9-5-16(6-10-19)14-21-22-15(2)23/h5-12,14H,3-4,13H2,1-2H3,(H,22,23)/b21-14+
InChIKeyFDGNOKXTONZLFK-KGENOOAVSA-N
XLogP3.55
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-(acetylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 6382908
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 4077367
N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide
CID 9074224
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6047587
[4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5115377
[4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 4148023
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 6241654
[4-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 4077359
[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3591748
[4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 45054603
[4-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6154527
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 51061973

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate?
The IUPAC name of [4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate (CID 6029290) is [4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate.
What is the SMILES notation for [4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate?
The canonical SMILES for [4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(C)=O)cc2)cc1.
What is the InChIKey of [4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate?
The InChIKey is FDGNOKXTONZLFK-KGENOOAVSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-4-13-25-18-11-7-17(8-12-18)20(24)26-19-9-5-16(6-10-19)14-21-22-15(2)23/h5-12,14H,3-4,13H2,1-2H3,(H,22,23)/b21-14+.
What are the key properties of [4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate?
[4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate has a molecular weight of 354.41 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate is sourced from PubChem (CID 6029290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).