2-(3-cyclopentyloxy-4-methoxyphenyl)-3-fluoro-6-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine

C20H23BFNO4 — CID 156778896

IUPAC2-(3-cyclopentyloxy-4-methoxyphenyl)-3-fluoro-6-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine
SMILESCOc1ccc(-c2nc([C@@H]3COB(O)C3)ccc2F)cc1OC1CCCC1
InChIInChI=1S/C20H23BFNO4/c1-25-18-9-6-13(10-19(18)27-15-4-2-3-5-15)20-16(22)7-8-17(23-20)14-11-21(24)26-12-14/h6-10,14-15,24H,2-5,11-12H2,1H3/t14-/m0/s1
InChIKeyWRPUKSPCURFZGN-AWEZNQCLSA-N
MW371.22 g/mol
LogP3.81
Rot. Bonds5

About 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-fluoro-6-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine

2-(3-cyclopentyloxy-4-methoxyphenyl)-3-fluoro-6-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine (PubChem CID 156778896) has the molecular formula C20H23BFNO4 and a molecular weight of 371.22 g/mol. Its IUPAC name is 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-fluoro-6-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine.

Molecular Properties

Compound Name2-(3-cyclopentyloxy-4-methoxyphenyl)-3-fluoro-6-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine
PubChem CID156778896
Molecular FormulaC20H23BFNO4
Molecular Weight371.22 g/mol
Exact Mass371.17
IUPAC Name2-(3-cyclopentyloxy-4-methoxyphenyl)-3-fluoro-6-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine
SMILESCOc1ccc(-c2nc([C@@H]3COB(O)C3)ccc2F)cc1OC1CCCC1
InChIInChI=1S/C20H23BFNO4/c1-25-18-9-6-13(10-19(18)27-15-4-2-3-5-15)20-16(22)7-8-17(23-20)14-11-21(24)26-12-14/h6-10,14-15,24H,2-5,11-12H2,1H3/t14-/m0/s1
InChIKeyWRPUKSPCURFZGN-AWEZNQCLSA-N
XLogP3.81
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane
CID 156900450
3-(3-cyclopropyloxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
CID 151851952
2-(2-fluoro-3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine
CID 150311789
2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine
CID 156778851
4-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine
CID 156778822
3-(3-cyclopentyloxy-4-methoxyphenyl)cyclopent-2-en-1-ol
CID 18957483
4-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-1,3-thiazole
CID 139664304
bis[2-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]methanone
CID 67693091
1-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1,2-oxazol-5-yl]ethanol
CID 118305351
2-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 1236370
4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylpyridin-3-ol
CID 57267140
[4-[(4R)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)-2-pyridinyl]methanol
CID 156778870

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-fluoro-6-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine?
The IUPAC name of 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-fluoro-6-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine (CID 156778896) is 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-fluoro-6-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine.
What is the SMILES notation for 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-fluoro-6-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine?
The canonical SMILES for 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-fluoro-6-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine is COc1ccc(-c2nc([C@@H]3COB(O)C3)ccc2F)cc1OC1CCCC1.
What is the InChIKey of 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-fluoro-6-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine?
The InChIKey is WRPUKSPCURFZGN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23BFNO4/c1-25-18-9-6-13(10-19(18)27-15-4-2-3-5-15)20-16(22)7-8-17(23-20)14-11-21(24)26-12-14/h6-10,14-15,24H,2-5,11-12H2,1H3/t14-/m0/s1.
What are the key properties of 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-fluoro-6-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine?
2-(3-cyclopentyloxy-4-methoxyphenyl)-3-fluoro-6-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine has a molecular weight of 371.22 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-fluoro-6-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine is sourced from PubChem (CID 156778896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).