[3-hydroxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-heptoxybenzoate

C23H26N4O4 — CID 177478269

IUPAC[3-hydroxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/n3cnnc3)c(O)c2)cc1
InChIInChI=1S/C23H26N4O4/c1-2-3-4-5-6-13-30-20-10-7-18(8-11-20)23(29)31-21-12-9-19(22(28)14-21)15-26-27-16-24-25-17-27/h7-12,14-17,28H,2-6,13H2,1H3/b26-15+
InChIKeyQXJSINYVNUERIK-CVKSISIWSA-N
MW422.49 g/mol
LogP4.43
Rot. Bonds11

About [3-hydroxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-heptoxybenzoate

[3-hydroxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-heptoxybenzoate (PubChem CID 177478269) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is [3-hydroxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-heptoxybenzoate.

Molecular Properties

Compound Name[3-hydroxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-heptoxybenzoate
PubChem CID177478269
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name[3-hydroxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/n3cnnc3)c(O)c2)cc1
InChIInChI=1S/C23H26N4O4/c1-2-3-4-5-6-13-30-20-10-7-18(8-11-20)23(29)31-21-12-9-19(22(28)14-21)15-26-27-16-24-25-17-27/h7-12,14-17,28H,2-6,13H2,1H3/b26-15+
InChIKeyQXJSINYVNUERIK-CVKSISIWSA-N
XLogP4.43
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-tetradecoxybenzoate
CID 177387714
[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate
CID 136721038
(4-formyl-3-hydroxyphenyl) 4-octoxybenzoate
CID 14416252
[3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate
CID 136746724
(4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate
CID 71420117
[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 136734504
[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate
CID 136694215
[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136834355
[3-hydroxy-4-(octyliminomethyl)phenyl] 4-[2-[2-[2-[4-[3-hydroxy-4-(octyliminomethyl)phenoxy]carbonylphenoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 136884093
[4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate
CID 136801755
[4-[(E)-[[4-[(4-decoxyphenyl)methoxy]benzoyl]hydrazinylidene]methyl]-3-hydroxyphenyl] 4-octoxybenzoate
CID 177476495

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-heptoxybenzoate?
The IUPAC name of [3-hydroxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-heptoxybenzoate (CID 177478269) is [3-hydroxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-heptoxybenzoate.
What is the SMILES notation for [3-hydroxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-heptoxybenzoate?
The canonical SMILES for [3-hydroxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/n3cnnc3)c(O)c2)cc1.
What is the InChIKey of [3-hydroxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-heptoxybenzoate?
The InChIKey is QXJSINYVNUERIK-CVKSISIWSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-2-3-4-5-6-13-30-20-10-7-18(8-11-20)23(29)31-21-12-9-19(22(28)14-21)15-26-27-16-24-25-17-27/h7-12,14-17,28H,2-6,13H2,1H3/b26-15+.
What are the key properties of [3-hydroxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-heptoxybenzoate?
[3-hydroxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-heptoxybenzoate has a molecular weight of 422.49 g/mol, XLogP of 4.43, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-heptoxybenzoate is sourced from PubChem (CID 177478269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).