[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate

C26H27NO5 — CID 136834355

IUPAC[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(OC)cc3)c(O)c2)cc1
InChIInChI=1S/C26H27NO5/c1-3-4-5-16-31-23-11-6-19(7-12-23)26(29)32-24-13-8-20(25(28)17-24)18-27-21-9-14-22(30-2)15-10-21/h6-15,17-18,28H,3-5,16H2,1-2H3/b27-18+
InChIKeyQNYZLIWYOJKJON-OVVQPSECSA-N
MW433.50 g/mol
LogP5.94
Rot. Bonds10

About [3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate

[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate (PubChem CID 136834355) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is [3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate.

Molecular Properties

Compound Name[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
PubChem CID136834355
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(OC)cc3)c(O)c2)cc1
InChIInChI=1S/C26H27NO5/c1-3-4-5-16-31-23-11-6-19(7-12-23)26(29)32-24-13-8-20(25(28)17-24)18-27-21-9-14-22(30-2)15-10-21/h6-15,17-18,28H,3-5,16H2,1-2H3/b27-18+
InChIKeyQNYZLIWYOJKJON-OVVQPSECSA-N
XLogP5.94
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.94
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
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 136734504
[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate
CID 136694215
[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
CID 136738093
[4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate
CID 136801755
5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol
CID 136805542
[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
[4-[[4-(6-dodecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate
CID 136776930
[3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate
CID 136746724

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate?
The IUPAC name of [3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate (CID 136834355) is [3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate.
What is the SMILES notation for [3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate?
The canonical SMILES for [3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(OC)cc3)c(O)c2)cc1.
What is the InChIKey of [3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate?
The InChIKey is QNYZLIWYOJKJON-OVVQPSECSA-N. The full InChI is InChI=1S/C26H27NO5/c1-3-4-5-16-31-23-11-6-19(7-12-23)26(29)32-24-13-8-20(25(28)17-24)18-27-21-9-14-22(30-2)15-10-21/h6-15,17-18,28H,3-5,16H2,1-2H3/b27-18+.
What are the key properties of [3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate?
[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate has a molecular weight of 433.50 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate is sourced from PubChem (CID 136834355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).