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

C13H9ClFNO3 — CID 135566811

IUPAC3-chloro-4-(3-fluoro-4-hydroxyphenyl)-2-[(E)-hydroxyiminomethyl]phenol
SMILESO/N=C/c1c(O)ccc(-c2ccc(O)c(F)c2)c1Cl
InChIInChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-6,17-19H/b16-6+
InChIKeyCWBFECUIDZXHBY-OMCISZLKSA-N
MW281.67 g/mol
LogP3.37
Rot. Bonds2

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

3-chloro-4-(3-fluoro-4-hydroxyphenyl)-2-[(E)-hydroxyiminomethyl]phenol (PubChem CID 135566811) has the molecular formula C13H9ClFNO3 and a molecular weight of 281.67 g/mol. Its IUPAC name is 3-chloro-4-(3-fluoro-4-hydroxyphenyl)-2-[(E)-hydroxyiminomethyl]phenol.

Molecular Properties

Compound Name3-chloro-4-(3-fluoro-4-hydroxyphenyl)-2-[(E)-hydroxyiminomethyl]phenol
PubChem CID135566811
Molecular FormulaC13H9ClFNO3
Molecular Weight281.67 g/mol
Exact Mass281.03
IUPAC Name3-chloro-4-(3-fluoro-4-hydroxyphenyl)-2-[(E)-hydroxyiminomethyl]phenol
SMILESO/N=C/c1c(O)ccc(-c2ccc(O)c(F)c2)c1Cl
InChIInChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-6,17-19H/b16-6+
InChIKeyCWBFECUIDZXHBY-OMCISZLKSA-N
XLogP3.37
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-chloro-4-(3-fluoro-4-hydroxyphenyl)-2-[(E)-hydroxyiminomethyl]phenol?
The IUPAC name of 3-chloro-4-(3-fluoro-4-hydroxyphenyl)-2-[(E)-hydroxyiminomethyl]phenol (CID 135566811) is 3-chloro-4-(3-fluoro-4-hydroxyphenyl)-2-[(E)-hydroxyiminomethyl]phenol.
What is the SMILES notation for 3-chloro-4-(3-fluoro-4-hydroxyphenyl)-2-[(E)-hydroxyiminomethyl]phenol?
The canonical SMILES for 3-chloro-4-(3-fluoro-4-hydroxyphenyl)-2-[(E)-hydroxyiminomethyl]phenol is O/N=C/c1c(O)ccc(-c2ccc(O)c(F)c2)c1Cl.
What is the InChIKey of 3-chloro-4-(3-fluoro-4-hydroxyphenyl)-2-[(E)-hydroxyiminomethyl]phenol?
The InChIKey is CWBFECUIDZXHBY-OMCISZLKSA-N. The full InChI is InChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-6,17-19H/b16-6+.
What are the key properties of 3-chloro-4-(3-fluoro-4-hydroxyphenyl)-2-[(E)-hydroxyiminomethyl]phenol?
3-chloro-4-(3-fluoro-4-hydroxyphenyl)-2-[(E)-hydroxyiminomethyl]phenol has a molecular weight of 281.67 g/mol, XLogP of 3.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-fluoro-4-hydroxyphenyl)-2-[(E)-hydroxyiminomethyl]phenol is sourced from PubChem (CID 135566811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).