3-(3-cyclopropyloxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine

C18H20BNO4 — CID 151851952

IUPAC3-(3-cyclopropyloxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
SMILESCOc1ccc(-c2cncc(C3COB(O)C3)c2)cc1OC1CC1
InChIInChI=1S/C18H20BNO4/c1-22-17-5-2-12(7-18(17)24-16-3-4-16)13-6-14(10-20-9-13)15-8-19(21)23-11-15/h2,5-7,9-10,15-16,21H,3-4,8,11H2,1H3
InChIKeySIWUJTCBTPZDQD-UHFFFAOYSA-N
MW325.17 g/mol
LogP2.89
Rot. Bonds5

About 3-(3-cyclopropyloxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine

3-(3-cyclopropyloxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine (PubChem CID 151851952) has the molecular formula C18H20BNO4 and a molecular weight of 325.17 g/mol. Its IUPAC name is 3-(3-cyclopropyloxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine.

Molecular Properties

Compound Name3-(3-cyclopropyloxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
PubChem CID151851952
Molecular FormulaC18H20BNO4
Molecular Weight325.17 g/mol
Exact Mass325.15
IUPAC Name3-(3-cyclopropyloxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
SMILESCOc1ccc(-c2cncc(C3COB(O)C3)c2)cc1OC1CC1
InChIInChI=1S/C18H20BNO4/c1-22-17-5-2-12(7-18(17)24-16-3-4-16)13-6-14(10-20-9-13)15-8-19(21)23-11-15/h2,5-7,9-10,15-16,21H,3-4,8,11H2,1H3
InChIKeySIWUJTCBTPZDQD-UHFFFAOYSA-N
XLogP2.89
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 52.89
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-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]-2-methylpyridine
CID 149472731
2-(3-cyclopentyloxy-4-methoxyphenyl)-3-fluoro-6-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine
CID 156778896
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-5-[(4R)-2-hydroxyoxaborolan-4-yl]pyridine
CID 156778759
3-(2-hydroxyoxaborolan-4-yl)-5-(8-methoxyspiro[3,4-dihydrochromene-2,1'-cyclopentane]-5-yl)pyridine
CID 174152763
3-(2-ethyl-8-methoxy-3,4-dihydro-2H-chromen-5-yl)-5-(2-hydroxyoxaborolan-4-yl)pyridine
CID 174152760
3-[(4R)-2-hydroxyoxaborolan-4-yl]-5-(7-methoxyspiro[3H-1-benzofuran-2,4'-thiane]-4-yl)pyridine
CID 174152806
3-(3-ethoxy-2,6-difluoro-4-methoxyphenyl)-5-[(4S)-2-hydroxyoxaborolan-4-yl]pyridine
CID 156778802
3-ethoxy-5-[5-[(4R)-2-hydroxyoxaborolan-4-yl]-3-pyridinyl]-2-methoxybenzonitrile
CID 156778893
2-[(4S)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)pyrazine
CID 156778851
[4-[(4R)-2-hydroxyoxaborolan-4-yl]-6-(4-methoxy-3-propoxyphenyl)-2-pyridinyl]methanol
CID 156778870
4-[(4S)-2-hydroxyoxaborolan-4-yl]-2-(4-methoxy-3-propoxyphenyl)pyrimidine
CID 156778822

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropyloxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine?
The IUPAC name of 3-(3-cyclopropyloxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine (CID 151851952) is 3-(3-cyclopropyloxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine.
What is the SMILES notation for 3-(3-cyclopropyloxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine?
The canonical SMILES for 3-(3-cyclopropyloxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine is COc1ccc(-c2cncc(C3COB(O)C3)c2)cc1OC1CC1.
What is the InChIKey of 3-(3-cyclopropyloxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine?
The InChIKey is SIWUJTCBTPZDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BNO4/c1-22-17-5-2-12(7-18(17)24-16-3-4-16)13-6-14(10-20-9-13)15-8-19(21)23-11-15/h2,5-7,9-10,15-16,21H,3-4,8,11H2,1H3.
What are the key properties of 3-(3-cyclopropyloxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine?
3-(3-cyclopropyloxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine has a molecular weight of 325.17 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropyloxy-4-methoxyphenyl)-5-(2-hydroxyoxaborolan-4-yl)pyridine is sourced from PubChem (CID 151851952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).