[3-hydroxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-heptylbenzoate

C27H29N3O4 — CID 135876991

IUPAC[3-hydroxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccncc3)c(O)c2)cc1
InChIInChI=1S/C27H29N3O4/c1-2-3-4-5-6-7-20-8-10-22(11-9-20)27(33)34-24-13-12-23(25(31)18-24)19-29-30-26(32)21-14-16-28-17-15-21/h8-19,31H,2-7H2,1H3,(H,30,32)/b29-19+
InChIKeyKAAZESZJBINOII-VUTHCHCSSA-N
MW459.55 g/mol
LogP5.28
Rot. Bonds11

About [3-hydroxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-heptylbenzoate

[3-hydroxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-heptylbenzoate (PubChem CID 135876991) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is [3-hydroxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-heptylbenzoate.

Molecular Properties

Compound Name[3-hydroxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-heptylbenzoate
PubChem CID135876991
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name[3-hydroxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccncc3)c(O)c2)cc1
InChIInChI=1S/C27H29N3O4/c1-2-3-4-5-6-7-20-8-10-22(11-9-20)27(33)34-24-13-12-23(25(31)18-24)19-29-30-26(32)21-14-16-28-17-15-21/h8-19,31H,2-7H2,1H3,(H,30,32)/b29-19+
InChIKeyKAAZESZJBINOII-VUTHCHCSSA-N
XLogP5.28
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(E)-[[4-[(4-decoxyphenyl)methoxy]benzoyl]hydrazinylidene]methyl]-3-hydroxyphenyl] 4-octoxybenzoate
CID 177476495
[3-(4-chlorobenzoyl)oxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 6271069
(4-pentylphenyl) pyridine-4-carboxylate
CID 4683685
[3-benzoyloxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 5106665
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-ethylbenzamide
CID 135673755
[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate
CID 136721038
[3-benzoyloxy-4-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] benzoate
CID 6115923
[3-hydroxy-4-(octyliminomethyl)phenyl] 4-[2-[2-[2-[4-[3-hydroxy-4-(octyliminomethyl)phenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 136884093
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 4079306
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]pyridine-4-carboxamide;hydrate
CID 139202887
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
4-butoxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 136762755

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-heptylbenzoate?
The IUPAC name of [3-hydroxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-heptylbenzoate (CID 135876991) is [3-hydroxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-heptylbenzoate.
What is the SMILES notation for [3-hydroxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-heptylbenzoate?
The canonical SMILES for [3-hydroxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-heptylbenzoate is CCCCCCCc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccncc3)c(O)c2)cc1.
What is the InChIKey of [3-hydroxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-heptylbenzoate?
The InChIKey is KAAZESZJBINOII-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-2-3-4-5-6-7-20-8-10-22(11-9-20)27(33)34-24-13-12-23(25(31)18-24)19-29-30-26(32)21-14-16-28-17-15-21/h8-19,31H,2-7H2,1H3,(H,30,32)/b29-19+.
What are the key properties of [3-hydroxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-heptylbenzoate?
[3-hydroxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-heptylbenzoate has a molecular weight of 459.55 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-heptylbenzoate is sourced from PubChem (CID 135876991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).