[3-hydroxy-4-(pyridin-3-yliminomethyl)phenyl] 4-propoxybenzoate

C22H20N2O4 — CID 136828288

IUPAC[3-hydroxy-4-(pyridin-3-yliminomethyl)phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3cccnc3)c(O)c2)cc1
InChIInChI=1S/C22H20N2O4/c1-2-12-27-19-8-5-16(6-9-19)22(26)28-20-10-7-17(21(25)13-20)14-24-18-4-3-11-23-15-18/h3-11,13-15,25H,2,12H2,1H3/b24-14+
InChIKeyPTNFOPFVVNNDPT-ZVHZXABRSA-N
MW376.41 g/mol
LogP4.55
Rot. Bonds7

About [3-hydroxy-4-(pyridin-3-yliminomethyl)phenyl] 4-propoxybenzoate

[3-hydroxy-4-(pyridin-3-yliminomethyl)phenyl] 4-propoxybenzoate (PubChem CID 136828288) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is [3-hydroxy-4-(pyridin-3-yliminomethyl)phenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[3-hydroxy-4-(pyridin-3-yliminomethyl)phenyl] 4-propoxybenzoate
PubChem CID136828288
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name[3-hydroxy-4-(pyridin-3-yliminomethyl)phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3cccnc3)c(O)c2)cc1
InChIInChI=1S/C22H20N2O4/c1-2-12-27-19-8-5-16(6-9-19)22(26)28-20-10-7-17(21(25)13-20)14-24-18-4-3-11-23-15-18/h3-11,13-15,25H,2,12H2,1H3/b24-14+
InChIKeyPTNFOPFVVNNDPT-ZVHZXABRSA-N
XLogP4.55
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(pyridin-3-yliminomethyl)phenyl] 4-butoxybenzoate
CID 101101767
[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703
[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
[3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate
CID 136746724
[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
N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 135591232
[4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate
CID 136700469
[2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate
CID 136879525
[4-[(2-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
CID 136834352

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-(pyridin-3-yliminomethyl)phenyl] 4-propoxybenzoate?
The IUPAC name of [3-hydroxy-4-(pyridin-3-yliminomethyl)phenyl] 4-propoxybenzoate (CID 136828288) is [3-hydroxy-4-(pyridin-3-yliminomethyl)phenyl] 4-propoxybenzoate.
What is the SMILES notation for [3-hydroxy-4-(pyridin-3-yliminomethyl)phenyl] 4-propoxybenzoate?
The canonical SMILES for [3-hydroxy-4-(pyridin-3-yliminomethyl)phenyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(/C=N/c3cccnc3)c(O)c2)cc1.
What is the InChIKey of [3-hydroxy-4-(pyridin-3-yliminomethyl)phenyl] 4-propoxybenzoate?
The InChIKey is PTNFOPFVVNNDPT-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-2-12-27-19-8-5-16(6-9-19)22(26)28-20-10-7-17(21(25)13-20)14-24-18-4-3-11-23-15-18/h3-11,13-15,25H,2,12H2,1H3/b24-14+.
What are the key properties of [3-hydroxy-4-(pyridin-3-yliminomethyl)phenyl] 4-propoxybenzoate?
[3-hydroxy-4-(pyridin-3-yliminomethyl)phenyl] 4-propoxybenzoate has a molecular weight of 376.41 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-(pyridin-3-yliminomethyl)phenyl] 4-propoxybenzoate is sourced from PubChem (CID 136828288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).