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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).