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

C23H18N2O4 — CID 136738090

IUPAC[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(C#N)cc3)c(O)c2)cc1
InChIInChI=1S/C23H18N2O4/c1-2-28-20-10-5-17(6-11-20)23(27)29-21-12-7-18(22(26)13-21)15-25-19-8-3-16(14-24)4-9-19/h3-13,15,26H,2H2,1H3/b25-15+
InChIKeyPNDBXXRCTDKUNY-MFKUBSTISA-N
MW386.41 g/mol
LogP4.63
Rot. Bonds6

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

[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-ethoxybenzoate (PubChem CID 136738090) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is [4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-ethoxybenzoate
PubChem CID136738090
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(C#N)cc3)c(O)c2)cc1
InChIInChI=1S/C23H18N2O4/c1-2-28-20-10-5-17(6-11-20)23(27)29-21-12-7-18(22(26)13-21)15-25-19-8-3-16(14-24)4-9-19/h3-13,15,26H,2H2,1H3/b25-15+
InChIKeyPNDBXXRCTDKUNY-MFKUBSTISA-N
XLogP4.63
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.63
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-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
CID 136738093
[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
[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
[2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate
CID 136879525
[3-hydroxy-4-(pyridin-3-yliminomethyl)phenyl] 4-propoxybenzoate
CID 136828288
[3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate
CID 136815044
[4-[(2-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
CID 136834352
ethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate
CID 3578140

Frequently Asked Questions

What is the IUPAC name of [4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-ethoxybenzoate?
The IUPAC name of [4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-ethoxybenzoate (CID 136738090) is [4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-ethoxybenzoate is CCOc1ccc(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-ethoxybenzoate?
The InChIKey is PNDBXXRCTDKUNY-MFKUBSTISA-N. The full InChI is InChI=1S/C23H18N2O4/c1-2-28-20-10-5-17(6-11-20)23(27)29-21-12-7-18(22(26)13-21)15-25-19-8-3-16(14-24)4-9-19/h3-13,15,26H,2H2,1H3/b25-15+.
What are the key properties of [4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-ethoxybenzoate?
[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-ethoxybenzoate has a molecular weight of 386.41 g/mol, XLogP of 4.63, 6 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-ethoxybenzoate is sourced from PubChem (CID 136738090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).