[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]boronic acid

C21H19BFNO4 — CID 90358047

IUPAC[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]boronic acid
SMILESCOc1ccc(F)c(-c2ccc(C3CCc4ccc(B(O)O)nc4O3)cc2)c1
InChIInChI=1S/C21H19BFNO4/c1-27-16-8-9-18(23)17(12-16)13-2-4-14(5-3-13)19-10-6-15-7-11-20(22(25)26)24-21(15)28-19/h2-5,7-9,11-12,19,25-26H,6,10H2,1H3
InChIKeyHUHPHALHQVOWJU-UHFFFAOYSA-N
MW379.20 g/mol
LogP2.64
Rot. Bonds4

About [2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]boronic acid

[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]boronic acid (PubChem CID 90358047) has the molecular formula C21H19BFNO4 and a molecular weight of 379.20 g/mol. Its IUPAC name is [2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]boronic acid.

Molecular Properties

Compound Name[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]boronic acid
PubChem CID90358047
Molecular FormulaC21H19BFNO4
Molecular Weight379.20 g/mol
Exact Mass379.14
IUPAC Name[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]boronic acid
SMILESCOc1ccc(F)c(-c2ccc(C3CCc4ccc(B(O)O)nc4O3)cc2)c1
InChIInChI=1S/C21H19BFNO4/c1-27-16-8-9-18(23)17(12-16)13-2-4-14(5-3-13)19-10-6-15-7-11-20(22(25)26)24-21(15)28-19/h2-5,7-9,11-12,19,25-26H,6,10H2,1H3
InChIKeyHUHPHALHQVOWJU-UHFFFAOYSA-N
XLogP2.64
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]boronic acid?
The IUPAC name of [2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]boronic acid (CID 90358047) is [2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]boronic acid.
What is the SMILES notation for [2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]boronic acid?
The canonical SMILES for [2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]boronic acid is COc1ccc(F)c(-c2ccc(C3CCc4ccc(B(O)O)nc4O3)cc2)c1.
What is the InChIKey of [2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]boronic acid?
The InChIKey is HUHPHALHQVOWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BFNO4/c1-27-16-8-9-18(23)17(12-16)13-2-4-14(5-3-13)19-10-6-15-7-11-20(22(25)26)24-21(15)28-19/h2-5,7-9,11-12,19,25-26H,6,10H2,1H3.
What are the key properties of [2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]boronic acid?
[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]boronic acid has a molecular weight of 379.20 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]boronic acid is sourced from PubChem (CID 90358047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).