2-chloro-3-(3-fluoro-4-hydroxyphenyl)-6-[(E)-hydroxyiminomethyl]phenol

C39H27Cl3F3N3O9 — CID 172987410

IUPAC2-chloro-3-(3-fluoro-4-hydroxyphenyl)-6-[(E)-hydroxyiminomethyl]phenol
SMILESO/N=C/c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O.O/N=C/c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O.O/N=C/c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O
InChIInChI=1S/3C13H9ClFNO3/c3*14-12-9(3-1-8(6-16-19)13(12)18)7-2-4-11(17)10(15)5-7/h3*1-6,17-19H/b3*16-6+
InChIKeyMAHYSXALQPPZPA-NESKQDJISA-N
MW845.01 g/mol
LogP10.10
Rot. Bonds6

About 2-chloro-3-(3-fluoro-4-hydroxyphenyl)-6-[(E)-hydroxyiminomethyl]phenol

2-chloro-3-(3-fluoro-4-hydroxyphenyl)-6-[(E)-hydroxyiminomethyl]phenol (PubChem CID 172987410) has the molecular formula C39H27Cl3F3N3O9 and a molecular weight of 845.01 g/mol. Its IUPAC name is 2-chloro-3-(3-fluoro-4-hydroxyphenyl)-6-[(E)-hydroxyiminomethyl]phenol.

Molecular Properties

Compound Name2-chloro-3-(3-fluoro-4-hydroxyphenyl)-6-[(E)-hydroxyiminomethyl]phenol
PubChem CID172987410
Molecular FormulaC39H27Cl3F3N3O9
Molecular Weight845.01 g/mol
Exact Mass843.08
IUPAC Name2-chloro-3-(3-fluoro-4-hydroxyphenyl)-6-[(E)-hydroxyiminomethyl]phenol
SMILESO/N=C/c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O.O/N=C/c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O.O/N=C/c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O
InChIInChI=1S/3C13H9ClFNO3/c3*14-12-9(3-1-8(6-16-19)13(12)18)7-2-4-11(17)10(15)5-7/h3*1-6,17-19H/b3*16-6+
InChIKeyMAHYSXALQPPZPA-NESKQDJISA-N
XLogP10.10
TPSA219.15 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500845.01
LogP ≤ 510.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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 2-chloro-3-(3-fluoro-4-hydroxyphenyl)-6-[(E)-hydroxyiminomethyl]phenol?
The IUPAC name of 2-chloro-3-(3-fluoro-4-hydroxyphenyl)-6-[(E)-hydroxyiminomethyl]phenol (CID 172987410) is 2-chloro-3-(3-fluoro-4-hydroxyphenyl)-6-[(E)-hydroxyiminomethyl]phenol.
What is the SMILES notation for 2-chloro-3-(3-fluoro-4-hydroxyphenyl)-6-[(E)-hydroxyiminomethyl]phenol?
The canonical SMILES for 2-chloro-3-(3-fluoro-4-hydroxyphenyl)-6-[(E)-hydroxyiminomethyl]phenol is O/N=C/c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O.O/N=C/c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O.O/N=C/c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O.
What is the InChIKey of 2-chloro-3-(3-fluoro-4-hydroxyphenyl)-6-[(E)-hydroxyiminomethyl]phenol?
The InChIKey is MAHYSXALQPPZPA-NESKQDJISA-N. The full InChI is InChI=1S/3C13H9ClFNO3/c3*14-12-9(3-1-8(6-16-19)13(12)18)7-2-4-11(17)10(15)5-7/h3*1-6,17-19H/b3*16-6+.
What are the key properties of 2-chloro-3-(3-fluoro-4-hydroxyphenyl)-6-[(E)-hydroxyiminomethyl]phenol?
2-chloro-3-(3-fluoro-4-hydroxyphenyl)-6-[(E)-hydroxyiminomethyl]phenol has a molecular weight of 845.01 g/mol, XLogP of 10.10, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3-fluoro-4-hydroxyphenyl)-6-[(E)-hydroxyiminomethyl]phenol is sourced from PubChem (CID 172987410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).