2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxyphenol

C23H20N2O4 — CID 646879

IUPAC2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxyphenol
SMILESCCc1ccc2oc(-c3cc(/N=C/c4cccc(OC)c4O)ccc3O)nc2c1
InChIInChI=1S/C23H20N2O4/c1-3-14-7-10-20-18(11-14)25-23(29-20)17-12-16(8-9-19(17)26)24-13-15-5-4-6-21(28-2)22(15)27/h4-13,26-27H,3H2,1-2H3/b24-13+
InChIKeyIAHSRJQCARUBRI-ZMOGYAJESA-N
MW388.42 g/mol
LogP5.23
Rot. Bonds5

About 2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxyphenol

2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxyphenol (PubChem CID 646879) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxyphenol
PubChem CID646879
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxyphenol
SMILESCCc1ccc2oc(-c3cc(/N=C/c4cccc(OC)c4O)ccc3O)nc2c1
InChIInChI=1S/C23H20N2O4/c1-3-14-7-10-20-18(11-14)25-23(29-20)17-12-16(8-9-19(17)26)24-13-15-5-4-6-21(28-2)22(15)27/h4-13,26-27H,3H2,1-2H3/b24-13+
InChIKeyIAHSRJQCARUBRI-ZMOGYAJESA-N
XLogP5.23
TPSA88.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.42
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxyphenol?
The IUPAC name of 2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxyphenol (CID 646879) is 2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxyphenol?
The canonical SMILES for 2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxyphenol is CCc1ccc2oc(-c3cc(/N=C/c4cccc(OC)c4O)ccc3O)nc2c1.
What is the InChIKey of 2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxyphenol?
The InChIKey is IAHSRJQCARUBRI-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H20N2O4/c1-3-14-7-10-20-18(11-14)25-23(29-20)17-12-16(8-9-19(17)26)24-13-15-5-4-6-21(28-2)22(15)27/h4-13,26-27H,3H2,1-2H3/b24-13+.
What are the key properties of 2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxyphenol?
2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxyphenol has a molecular weight of 388.42 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 646879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).