[3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate

C28H31NO5 — CID 136746724

IUPAC[3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccccc3O)c(O)c2)cc1
InChIInChI=1S/C28H31NO5/c1-2-3-4-5-6-9-18-33-23-15-12-21(13-16-23)28(32)34-24-17-14-22(27(31)19-24)20-29-25-10-7-8-11-26(25)30/h7-8,10-17,19-20,30-31H,2-6,9,18H2,1H3/b29-20+
InChIKeyKIBCOEUJTJDUCG-ZTKZIYFRSA-N
MW461.56 g/mol
LogP6.81
Rot. Bonds12

About [3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate

[3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate (PubChem CID 136746724) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is [3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate
PubChem CID136746724
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name[3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccccc3O)c(O)c2)cc1
InChIInChI=1S/C28H31NO5/c1-2-3-4-5-6-9-18-33-23-15-12-21(13-16-23)28(32)34-24-17-14-22(27(31)19-24)20-29-25-10-7-8-11-26(25)30/h7-8,10-17,19-20,30-31H,2-6,9,18H2,1H3/b29-20+
InChIKeyKIBCOEUJTJDUCG-ZTKZIYFRSA-N
XLogP6.81
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', '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-[(2-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
CID 136834352
[4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate
CID 136801755
[4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate
CID 136700469
[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 136734504
[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate
CID 136721038
[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate
CID 136694215
[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136834355
(4-formyl-3-hydroxyphenyl) 4-octoxybenzoate
CID 14416252
[2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate
CID 136879525
(4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate
CID 71420117
[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
CID 136738093

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate?
The IUPAC name of [3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate (CID 136746724) is [3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate.
What is the SMILES notation for [3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate?
The canonical SMILES for [3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccccc3O)c(O)c2)cc1.
What is the InChIKey of [3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate?
The InChIKey is KIBCOEUJTJDUCG-ZTKZIYFRSA-N. The full InChI is InChI=1S/C28H31NO5/c1-2-3-4-5-6-9-18-33-23-15-12-21(13-16-23)28(32)34-24-17-14-22(27(31)19-24)20-29-25-10-7-8-11-26(25)30/h7-8,10-17,19-20,30-31H,2-6,9,18H2,1H3/b29-20+.
What are the key properties of [3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate?
[3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate has a molecular weight of 461.56 g/mol, XLogP of 6.81, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate is sourced from PubChem (CID 136746724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).