[4-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate

C23H22N4O4 — CID 4077359

IUPAC[4-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3cnccn3)cc2)cc1
InChIInChI=1S/C23H22N4O4/c1-2-3-14-30-19-10-6-18(7-11-19)23(29)31-20-8-4-17(5-9-20)15-26-27-22(28)21-16-24-12-13-25-21/h4-13,15-16H,2-3,14H2,1H3,(H,27,28)
InChIKeyHRZVIULVLWGEGR-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.64
Rot. Bonds9

About [4-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate

[4-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate (PubChem CID 4077359) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is [4-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[4-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
PubChem CID4077359
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name[4-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3cnccn3)cc2)cc1
InChIInChI=1S/C23H22N4O4/c1-2-3-14-30-19-10-6-18(7-11-19)23(29)31-20-8-4-17(5-9-20)15-26-27-22(28)21-16-24-12-13-25-21/h4-13,15-16H,2-3,14H2,1H3,(H,27,28)
InChIKeyHRZVIULVLWGEGR-UHFFFAOYSA-N
XLogP3.64
TPSA102.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 4077367
N-[(4-ethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 760521
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6047587
[4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6029290
[4-[(Z)-(acetylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 6382908
N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 6116232
[4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 45054603
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 51061973
[4-(pyridin-3-yliminomethyl)phenyl] 4-butoxybenzoate
CID 101101767
[4-[(Z)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] naphthalene-1-carboxylate
CID 6291991
[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3591748
[4-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6154527

Frequently Asked Questions

What is the IUPAC name of [4-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate?
The IUPAC name of [4-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate (CID 4077359) is [4-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate.
What is the SMILES notation for [4-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate?
The canonical SMILES for [4-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3cnccn3)cc2)cc1.
What is the InChIKey of [4-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate?
The InChIKey is HRZVIULVLWGEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-2-3-14-30-19-10-6-18(7-11-19)23(29)31-20-8-4-17(5-9-20)15-26-27-22(28)21-16-24-12-13-25-21/h4-13,15-16H,2-3,14H2,1H3,(H,27,28).
What are the key properties of [4-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate?
[4-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate has a molecular weight of 418.45 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate is sourced from PubChem (CID 4077359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).