[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate

C26H24N2O4 — CID 136738093

IUPAC[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(C#N)cc3)c(O)c2)cc1
InChIInChI=1S/C26H24N2O4/c1-2-3-4-15-31-23-12-7-20(8-13-23)26(30)32-24-14-9-21(25(29)16-24)18-28-22-10-5-19(17-27)6-11-22/h5-14,16,18,29H,2-4,15H2,1H3/b28-18+
InChIKeyQNFKKFONZIQLBI-MTDXEUNCSA-N
MW428.49 g/mol
LogP5.80
Rot. Bonds9

About [4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate

[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate (PubChem CID 136738093) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is [4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate.

Molecular Properties

Compound Name[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
PubChem CID136738093
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(C#N)cc3)c(O)c2)cc1
InChIInChI=1S/C26H24N2O4/c1-2-3-4-15-31-23-12-7-20(8-13-23)26(30)32-24-14-9-21(25(29)16-24)18-28-22-10-5-19(17-27)6-11-22/h5-14,16,18,29H,2-4,15H2,1H3/b28-18+
InChIKeyQNFKKFONZIQLBI-MTDXEUNCSA-N
XLogP5.80
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703
[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-ethoxybenzoate
CID 136738090
[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136834355
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 136734504
[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate
CID 136694215
[4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate
CID 136801755
[2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate
CID 136879525
[4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate
CID 136700469
[3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate
CID 136815044
5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912163
[3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate
CID 136746724
3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912154

Frequently Asked Questions

What is the IUPAC name of [4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate?
The IUPAC name of [4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate (CID 136738093) is [4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate.
What is the SMILES notation for [4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate?
The canonical SMILES for [4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(C#N)cc3)c(O)c2)cc1.
What is the InChIKey of [4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate?
The InChIKey is QNFKKFONZIQLBI-MTDXEUNCSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-2-3-4-15-31-23-12-7-20(8-13-23)26(30)32-24-14-9-21(25(29)16-24)18-28-22-10-5-19(17-27)6-11-22/h5-14,16,18,29H,2-4,15H2,1H3/b28-18+.
What are the key properties of [4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate?
[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate has a molecular weight of 428.49 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate is sourced from PubChem (CID 136738093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).