(4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane

C18H20BFO4 — CID 156900453

IUPAC(4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane
SMILESCCOc1c(OC)ccc(-c2cccc([C@@H]3COB(O)C3)c2)c1F
InChIInChI=1S/C18H20BFO4/c1-3-23-18-16(22-2)8-7-15(17(18)20)13-6-4-5-12(9-13)14-10-19(21)24-11-14/h4-9,14,21H,3,10-11H2,1-2H3/t14-/m0/s1
InChIKeyMLCXEKRIEPKKHB-AWEZNQCLSA-N
MW330.16 g/mol
LogP3.49
Rot. Bonds5

About (4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane

(4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane (PubChem CID 156900453) has the molecular formula C18H20BFO4 and a molecular weight of 330.16 g/mol. Its IUPAC name is (4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane.

Molecular Properties

Compound Name(4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane
PubChem CID156900453
Molecular FormulaC18H20BFO4
Molecular Weight330.16 g/mol
Exact Mass330.14
IUPAC Name(4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane
SMILESCCOc1c(OC)ccc(-c2cccc([C@@H]3COB(O)C3)c2)c1F
InChIInChI=1S/C18H20BFO4/c1-3-23-18-16(22-2)8-7-15(17(18)20)13-6-4-5-12(9-13)14-10-19(21)24-11-14/h4-9,14,21H,3,10-11H2,1-2H3/t14-/m0/s1
InChIKeyMLCXEKRIEPKKHB-AWEZNQCLSA-N
XLogP3.49
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane?
The IUPAC name of (4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane (CID 156900453) is (4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane.
What is the SMILES notation for (4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane?
The canonical SMILES for (4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane is CCOc1c(OC)ccc(-c2cccc([C@@H]3COB(O)C3)c2)c1F.
What is the InChIKey of (4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane?
The InChIKey is MLCXEKRIEPKKHB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20BFO4/c1-3-23-18-16(22-2)8-7-15(17(18)20)13-6-4-5-12(9-13)14-10-19(21)24-11-14/h4-9,14,21H,3,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of (4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane?
(4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane has a molecular weight of 330.16 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane is sourced from PubChem (CID 156900453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).