benzyl 4-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate

C25H19NO4 — CID 50884762

IUPACbenzyl 4-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate
SMILESO=C(OCc1ccccc1)c1ccc(-c2ccc(/C=N/c3ccc(O)cc3)o2)cc1
InChIInChI=1S/C25H19NO4/c27-22-12-10-21(11-13-22)26-16-23-14-15-24(30-23)19-6-8-20(9-7-19)25(28)29-17-18-4-2-1-3-5-18/h1-16,27H,17H2/b26-16+
InChIKeyHXMSRJXQUQQYLO-WGOQTCKBSA-N
MW397.43 g/mol
LogP5.76
Rot. Bonds6

About benzyl 4-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate

benzyl 4-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate (PubChem CID 50884762) has the molecular formula C25H19NO4 and a molecular weight of 397.43 g/mol. Its IUPAC name is benzyl 4-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate
PubChem CID50884762
Molecular FormulaC25H19NO4
Molecular Weight397.43 g/mol
Exact Mass397.13
IUPAC Namebenzyl 4-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate
SMILESO=C(OCc1ccccc1)c1ccc(-c2ccc(/C=N/c3ccc(O)cc3)o2)cc1
InChIInChI=1S/C25H19NO4/c27-22-12-10-21(11-13-22)26-16-23-14-15-24(30-23)19-6-8-20(9-7-19)25(28)29-17-18-4-2-1-3-5-18/h1-16,27H,17H2/b26-16+
InChIKeyHXMSRJXQUQQYLO-WGOQTCKBSA-N
XLogP5.76
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 benzyl 4-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate?
The IUPAC name of benzyl 4-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate (CID 50884762) is benzyl 4-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate.
What is the SMILES notation for benzyl 4-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate?
The canonical SMILES for benzyl 4-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate is O=C(OCc1ccccc1)c1ccc(-c2ccc(/C=N/c3ccc(O)cc3)o2)cc1.
What is the InChIKey of benzyl 4-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate?
The InChIKey is HXMSRJXQUQQYLO-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H19NO4/c27-22-12-10-21(11-13-22)26-16-23-14-15-24(30-23)19-6-8-20(9-7-19)25(28)29-17-18-4-2-1-3-5-18/h1-16,27H,17H2/b26-16+.
What are the key properties of benzyl 4-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate?
benzyl 4-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate has a molecular weight of 397.43 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate is sourced from PubChem (CID 50884762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).