4-[4-[(E)-hydroxyiminomethyl]-2-(4-hydroxyphenyl)-3-(methylamino)phenyl]phenol

C20H18N2O3 — CID 135423741

IUPAC4-[4-[(E)-hydroxyiminomethyl]-2-(4-hydroxyphenyl)-3-(methylamino)phenyl]phenol
SMILESCNc1c(/C=N/O)ccc(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIInChI=1S/C20H18N2O3/c1-21-20-15(12-22-25)6-11-18(13-2-7-16(23)8-3-13)19(20)14-4-9-17(24)10-5-14/h2-12,21,23-25H,1H3/b22-12+
InChIKeyAUNSXRHKIPOKDR-WSDLNYQXSA-N
MW334.38 g/mol
LogP4.28
Rot. Bonds4

About 4-[4-[(E)-hydroxyiminomethyl]-2-(4-hydroxyphenyl)-3-(methylamino)phenyl]phenol

4-[4-[(E)-hydroxyiminomethyl]-2-(4-hydroxyphenyl)-3-(methylamino)phenyl]phenol (PubChem CID 135423741) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-[4-[(E)-hydroxyiminomethyl]-2-(4-hydroxyphenyl)-3-(methylamino)phenyl]phenol.

Molecular Properties

Compound Name4-[4-[(E)-hydroxyiminomethyl]-2-(4-hydroxyphenyl)-3-(methylamino)phenyl]phenol
PubChem CID135423741
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name4-[4-[(E)-hydroxyiminomethyl]-2-(4-hydroxyphenyl)-3-(methylamino)phenyl]phenol
SMILESCNc1c(/C=N/O)ccc(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIInChI=1S/C20H18N2O3/c1-21-20-15(12-22-25)6-11-18(13-2-7-16(23)8-3-13)19(20)14-4-9-17(24)10-5-14/h2-12,21,23-25H,1H3/b22-12+
InChIKeyAUNSXRHKIPOKDR-WSDLNYQXSA-N
XLogP4.28
TPSA85.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-hydroxyiminomethyl]-2-(4-hydroxyphenyl)-3-(methylamino)phenyl]phenol?
The IUPAC name of 4-[4-[(E)-hydroxyiminomethyl]-2-(4-hydroxyphenyl)-3-(methylamino)phenyl]phenol (CID 135423741) is 4-[4-[(E)-hydroxyiminomethyl]-2-(4-hydroxyphenyl)-3-(methylamino)phenyl]phenol.
What is the SMILES notation for 4-[4-[(E)-hydroxyiminomethyl]-2-(4-hydroxyphenyl)-3-(methylamino)phenyl]phenol?
The canonical SMILES for 4-[4-[(E)-hydroxyiminomethyl]-2-(4-hydroxyphenyl)-3-(methylamino)phenyl]phenol is CNc1c(/C=N/O)ccc(-c2ccc(O)cc2)c1-c1ccc(O)cc1.
What is the InChIKey of 4-[4-[(E)-hydroxyiminomethyl]-2-(4-hydroxyphenyl)-3-(methylamino)phenyl]phenol?
The InChIKey is AUNSXRHKIPOKDR-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-21-20-15(12-22-25)6-11-18(13-2-7-16(23)8-3-13)19(20)14-4-9-17(24)10-5-14/h2-12,21,23-25H,1H3/b22-12+.
What are the key properties of 4-[4-[(E)-hydroxyiminomethyl]-2-(4-hydroxyphenyl)-3-(methylamino)phenyl]phenol?
4-[4-[(E)-hydroxyiminomethyl]-2-(4-hydroxyphenyl)-3-(methylamino)phenyl]phenol has a molecular weight of 334.38 g/mol, XLogP of 4.28, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-hydroxyiminomethyl]-2-(4-hydroxyphenyl)-3-(methylamino)phenyl]phenol is sourced from PubChem (CID 135423741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).