[4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate

C25H24N2O6 — CID 45054603

IUPAC[4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(O)cc3O)cc2)cc1
InChIInChI=1S/C25H24N2O6/c1-2-3-14-32-20-11-6-18(7-12-20)25(31)33-21-9-4-17(5-10-21)16-26-27-24(30)22-13-8-19(28)15-23(22)29/h4-13,15-16,28-29H,2-3,14H2,1H3,(H,27,30)/b26-16+
InChIKeyHMMLMMGCTVBYQS-WGOQTCKBSA-N
MW448.48 g/mol
LogP4.26
Rot. Bonds9

About [4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate

[4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate (PubChem CID 45054603) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is [4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
PubChem CID45054603
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name[4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(O)cc3O)cc2)cc1
InChIInChI=1S/C25H24N2O6/c1-2-3-14-32-20-11-6-18(7-12-20)25(31)33-21-9-4-17(5-10-21)16-26-27-24(30)22-13-8-19(28)15-23(22)29/h4-13,15-16,28-29H,2-3,14H2,1H3,(H,27,30)/b26-16+
InChIKeyHMMLMMGCTVBYQS-WGOQTCKBSA-N
XLogP4.26
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.26
H-Bond Donors ≤ 53
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
[4-[(Z)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5437491
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6047587
[4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6029290
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3857538
[4-[(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 4077359
[4-[(Z)-(acetylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 6382908
[4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 51060901
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 51061973
[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6298562
[4-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6011084
[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3591748

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The IUPAC name of [4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate (CID 45054603) is [4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate.
What is the SMILES notation for [4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The canonical SMILES for [4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(O)cc3O)cc2)cc1.
What is the InChIKey of [4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The InChIKey is HMMLMMGCTVBYQS-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-2-3-14-32-20-11-6-18(7-12-20)25(31)33-21-9-4-17(5-10-21)16-26-27-24(30)22-13-8-19(28)15-23(22)29/h4-13,15-16,28-29H,2-3,14H2,1H3,(H,27,30)/b26-16+.
What are the key properties of [4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
[4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate has a molecular weight of 448.48 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate is sourced from PubChem (CID 45054603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).