3-[4-(difluoromethoxy)-3-propoxyphenyl]-5-(2-hydroxyoxaborolan-4-yl)pyridine

C18H20BF2NO4 — CID 151401374

IUPAC3-[4-(difluoromethoxy)-3-propoxyphenyl]-5-(2-hydroxyoxaborolan-4-yl)pyridine
SMILESCCCOc1cc(-c2cncc(C3COB(O)C3)c2)ccc1OC(F)F
InChIInChI=1S/C18H20BF2NO4/c1-2-5-24-17-7-12(3-4-16(17)26-18(20)21)13-6-14(10-22-9-13)15-8-19(23)25-11-15/h3-4,6-7,9-10,15,18,23H,2,5,8,11H2,1H3
InChIKeyOWOCAAPJLVDNFW-UHFFFAOYSA-N
MW363.17 g/mol
LogP3.73
Rot. Bonds7

About 3-[4-(difluoromethoxy)-3-propoxyphenyl]-5-(2-hydroxyoxaborolan-4-yl)pyridine

3-[4-(difluoromethoxy)-3-propoxyphenyl]-5-(2-hydroxyoxaborolan-4-yl)pyridine (PubChem CID 151401374) has the molecular formula C18H20BF2NO4 and a molecular weight of 363.17 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-propoxyphenyl]-5-(2-hydroxyoxaborolan-4-yl)pyridine.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-propoxyphenyl]-5-(2-hydroxyoxaborolan-4-yl)pyridine
PubChem CID151401374
Molecular FormulaC18H20BF2NO4
Molecular Weight363.17 g/mol
Exact Mass363.15
IUPAC Name3-[4-(difluoromethoxy)-3-propoxyphenyl]-5-(2-hydroxyoxaborolan-4-yl)pyridine
SMILESCCCOc1cc(-c2cncc(C3COB(O)C3)c2)ccc1OC(F)F
InChIInChI=1S/C18H20BF2NO4/c1-2-5-24-17-7-12(3-4-16(17)26-18(20)21)13-6-14(10-22-9-13)15-8-19(23)25-11-15/h3-4,6-7,9-10,15,18,23H,2,5,8,11H2,1H3
InChIKeyOWOCAAPJLVDNFW-UHFFFAOYSA-N
XLogP3.73
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-(difluoromethoxy)-3-propoxyphenyl]-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-[4-(difluoromethoxy)-3-propoxyphenyl]-5-(2-hydroxyoxaborolan-4-yl)pyridine?
The IUPAC name of 3-[4-(difluoromethoxy)-3-propoxyphenyl]-5-(2-hydroxyoxaborolan-4-yl)pyridine (CID 151401374) is 3-[4-(difluoromethoxy)-3-propoxyphenyl]-5-(2-hydroxyoxaborolan-4-yl)pyridine.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-propoxyphenyl]-5-(2-hydroxyoxaborolan-4-yl)pyridine?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-propoxyphenyl]-5-(2-hydroxyoxaborolan-4-yl)pyridine is CCCOc1cc(-c2cncc(C3COB(O)C3)c2)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-propoxyphenyl]-5-(2-hydroxyoxaborolan-4-yl)pyridine?
The InChIKey is OWOCAAPJLVDNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BF2NO4/c1-2-5-24-17-7-12(3-4-16(17)26-18(20)21)13-6-14(10-22-9-13)15-8-19(23)25-11-15/h3-4,6-7,9-10,15,18,23H,2,5,8,11H2,1H3.
What are the key properties of 3-[4-(difluoromethoxy)-3-propoxyphenyl]-5-(2-hydroxyoxaborolan-4-yl)pyridine?
3-[4-(difluoromethoxy)-3-propoxyphenyl]-5-(2-hydroxyoxaborolan-4-yl)pyridine has a molecular weight of 363.17 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-propoxyphenyl]-5-(2-hydroxyoxaborolan-4-yl)pyridine is sourced from PubChem (CID 151401374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).