[4-(2-fluorophenyl)-2,6-di(propan-2-yl)-5-prop-1-enyl-3-pyridinyl]methanol;7-oxabicyclo[4.2.0]octa-1,3,5-triene

C28H32FNO2 — CID 67483587

IUPAC[4-(2-fluorophenyl)-2,6-di(propan-2-yl)-5-prop-1-enyl-3-pyridinyl]methanol;7-oxabicyclo[4.2.0]octa-1,3,5-triene
SMILESCC=Cc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccccc1F.c1ccc2c(c1)CO2
InChIInChI=1S/C21H26FNO.C7H6O/c1-6-9-16-19(15-10-7-8-11-18(15)22)17(12-24)21(14(4)5)23-20(16)13(2)3;1-2-4-7-6(3-1)5-8-7/h6-11,13-14,24H,12H2,1-5H3;1-4H,5H2
InChIKeyBJKQYQBVDUZWRT-UHFFFAOYSA-N
MW433.57 g/mol
LogP7.24
Rot. Bonds5

About [4-(2-fluorophenyl)-2,6-di(propan-2-yl)-5-prop-1-enyl-3-pyridinyl]methanol;7-oxabicyclo[4.2.0]octa-1,3,5-triene

[4-(2-fluorophenyl)-2,6-di(propan-2-yl)-5-prop-1-enyl-3-pyridinyl]methanol;7-oxabicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 67483587) has the molecular formula C28H32FNO2 and a molecular weight of 433.57 g/mol. Its IUPAC name is [4-(2-fluorophenyl)-2,6-di(propan-2-yl)-5-prop-1-enyl-3-pyridinyl]methanol;7-oxabicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name[4-(2-fluorophenyl)-2,6-di(propan-2-yl)-5-prop-1-enyl-3-pyridinyl]methanol;7-oxabicyclo[4.2.0]octa-1,3,5-triene
PubChem CID67483587
Molecular FormulaC28H32FNO2
Molecular Weight433.57 g/mol
Exact Mass433.24
IUPAC Name[4-(2-fluorophenyl)-2,6-di(propan-2-yl)-5-prop-1-enyl-3-pyridinyl]methanol;7-oxabicyclo[4.2.0]octa-1,3,5-triene
SMILESCC=Cc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccccc1F.c1ccc2c(c1)CO2
InChIInChI=1S/C21H26FNO.C7H6O/c1-6-9-16-19(15-10-7-8-11-18(15)22)17(12-24)21(14(4)5)23-20(16)13(2)3;1-2-4-7-6(3-1)5-8-7/h6-11,13-14,24H,12H2,1-5H3;1-4H,5H2
InChIKeyBJKQYQBVDUZWRT-UHFFFAOYSA-N
XLogP7.24
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(2-fluorophenyl)-2,6-di(propan-2-yl)-5-prop-1-enyl-3-pyridinyl]methanol;7-oxabicyclo[4.2.0]octa-1,3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)-2,6-di(propan-2-yl)-5-prop-1-enyl-3-pyridinyl]methanol;7-oxabicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of [4-(2-fluorophenyl)-2,6-di(propan-2-yl)-5-prop-1-enyl-3-pyridinyl]methanol;7-oxabicyclo[4.2.0]octa-1,3,5-triene (CID 67483587) is [4-(2-fluorophenyl)-2,6-di(propan-2-yl)-5-prop-1-enyl-3-pyridinyl]methanol;7-oxabicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for [4-(2-fluorophenyl)-2,6-di(propan-2-yl)-5-prop-1-enyl-3-pyridinyl]methanol;7-oxabicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for [4-(2-fluorophenyl)-2,6-di(propan-2-yl)-5-prop-1-enyl-3-pyridinyl]methanol;7-oxabicyclo[4.2.0]octa-1,3,5-triene is CC=Cc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccccc1F.c1ccc2c(c1)CO2.
What is the InChIKey of [4-(2-fluorophenyl)-2,6-di(propan-2-yl)-5-prop-1-enyl-3-pyridinyl]methanol;7-oxabicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is BJKQYQBVDUZWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO.C7H6O/c1-6-9-16-19(15-10-7-8-11-18(15)22)17(12-24)21(14(4)5)23-20(16)13(2)3;1-2-4-7-6(3-1)5-8-7/h6-11,13-14,24H,12H2,1-5H3;1-4H,5H2.
What are the key properties of [4-(2-fluorophenyl)-2,6-di(propan-2-yl)-5-prop-1-enyl-3-pyridinyl]methanol;7-oxabicyclo[4.2.0]octa-1,3,5-triene?
[4-(2-fluorophenyl)-2,6-di(propan-2-yl)-5-prop-1-enyl-3-pyridinyl]methanol;7-oxabicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 433.57 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)-2,6-di(propan-2-yl)-5-prop-1-enyl-3-pyridinyl]methanol;7-oxabicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 67483587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).