(4S)-4-[3-(2-fluoro-4-methoxy-3-propoxyphenyl)phenyl]-2-hydroxyoxaborolane

C19H22BFO4 — CID 156900438

IUPAC(4S)-4-[3-(2-fluoro-4-methoxy-3-propoxyphenyl)phenyl]-2-hydroxyoxaborolane
SMILESCCCOc1c(OC)ccc(-c2cccc([C@H]3COB(O)C3)c2)c1F
InChIInChI=1S/C19H22BFO4/c1-3-9-24-19-17(23-2)8-7-16(18(19)21)14-6-4-5-13(10-14)15-11-20(22)25-12-15/h4-8,10,15,22H,3,9,11-12H2,1-2H3/t15-/m1/s1
InChIKeyACSFXANDJFYYLR-OAHLLOKOSA-N
MW344.19 g/mol
LogP3.88
Rot. Bonds6

About (4S)-4-[3-(2-fluoro-4-methoxy-3-propoxyphenyl)phenyl]-2-hydroxyoxaborolane

(4S)-4-[3-(2-fluoro-4-methoxy-3-propoxyphenyl)phenyl]-2-hydroxyoxaborolane (PubChem CID 156900438) has the molecular formula C19H22BFO4 and a molecular weight of 344.19 g/mol. Its IUPAC name is (4S)-4-[3-(2-fluoro-4-methoxy-3-propoxyphenyl)phenyl]-2-hydroxyoxaborolane.

Molecular Properties

Compound Name(4S)-4-[3-(2-fluoro-4-methoxy-3-propoxyphenyl)phenyl]-2-hydroxyoxaborolane
PubChem CID156900438
Molecular FormulaC19H22BFO4
Molecular Weight344.19 g/mol
Exact Mass344.16
IUPAC Name(4S)-4-[3-(2-fluoro-4-methoxy-3-propoxyphenyl)phenyl]-2-hydroxyoxaborolane
SMILESCCCOc1c(OC)ccc(-c2cccc([C@H]3COB(O)C3)c2)c1F
InChIInChI=1S/C19H22BFO4/c1-3-9-24-19-17(23-2)8-7-16(18(19)21)14-6-4-5-13(10-14)15-11-20(22)25-12-15/h4-8,10,15,22H,3,9,11-12H2,1-2H3/t15-/m1/s1
InChIKeyACSFXANDJFYYLR-OAHLLOKOSA-N
XLogP3.88
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[3-(3-ethoxy-2-fluoro-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane
CID 156900453
2-(2-fluoro-4-methoxy-3-propoxyphenyl)-6-[(4S)-2-hydroxyoxaborolan-4-yl]pyrazine
CID 156778836
2-(2-fluoro-3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine
CID 150311789
6-[6-[(4S)-2-hydroxyoxaborolan-4-yl]-2-pyridinyl]-3-methoxy-2-propoxybenzonitrile
CID 156778810
(4R)-4-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane
CID 156900450
(4R)-4-[3-(3-ethoxy-4-methylsulfanylphenyl)phenyl]-2-hydroxyoxaborolane
CID 156900463
4-[3-(3-ethoxy-4-methylsulfanylphenyl)phenyl]-2-hydroxyoxaborolane
CID 148635270
3-(3-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]-2-methylpyridine
CID 149472731
5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-(6-methoxy-5-propoxy-3-pyridinyl)-2-methylpyridine
CID 156900461
[4-[(4R)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)-2-pyridinyl]methanol
CID 156778870
3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine
CID 156778802
2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine
CID 156778851

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-(2-fluoro-4-methoxy-3-propoxyphenyl)phenyl]-2-hydroxyoxaborolane?
The IUPAC name of (4S)-4-[3-(2-fluoro-4-methoxy-3-propoxyphenyl)phenyl]-2-hydroxyoxaborolane (CID 156900438) is (4S)-4-[3-(2-fluoro-4-methoxy-3-propoxyphenyl)phenyl]-2-hydroxyoxaborolane.
What is the SMILES notation for (4S)-4-[3-(2-fluoro-4-methoxy-3-propoxyphenyl)phenyl]-2-hydroxyoxaborolane?
The canonical SMILES for (4S)-4-[3-(2-fluoro-4-methoxy-3-propoxyphenyl)phenyl]-2-hydroxyoxaborolane is CCCOc1c(OC)ccc(-c2cccc([C@H]3COB(O)C3)c2)c1F.
What is the InChIKey of (4S)-4-[3-(2-fluoro-4-methoxy-3-propoxyphenyl)phenyl]-2-hydroxyoxaborolane?
The InChIKey is ACSFXANDJFYYLR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22BFO4/c1-3-9-24-19-17(23-2)8-7-16(18(19)21)14-6-4-5-13(10-14)15-11-20(22)25-12-15/h4-8,10,15,22H,3,9,11-12H2,1-2H3/t15-/m1/s1.
What are the key properties of (4S)-4-[3-(2-fluoro-4-methoxy-3-propoxyphenyl)phenyl]-2-hydroxyoxaborolane?
(4S)-4-[3-(2-fluoro-4-methoxy-3-propoxyphenyl)phenyl]-2-hydroxyoxaborolane has a molecular weight of 344.19 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-(2-fluoro-4-methoxy-3-propoxyphenyl)phenyl]-2-hydroxyoxaborolane is sourced from PubChem (CID 156900438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).