3-[(2R)-6-(5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C22H23FO4 — CID 134154473

IUPAC3-[(2R)-6-(5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCc2cc(-c3cc(OC4CCC4)ccc3F)ccc2O1
InChIInChI=1S/C22H23FO4/c23-20-9-7-18(26-16-2-1-3-16)13-19(20)14-5-10-21-15(12-14)4-6-17(27-21)8-11-22(24)25/h5,7,9-10,12-13,16-17H,1-4,6,8,11H2,(H,24,25)/t17-/m1/s1
InChIKeyHUQBAOFOIFWDQQ-QGZVFWFLSA-N
MW370.42 g/mol
LogP4.98
Rot. Bonds6

About 3-[(2R)-6-(5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid

3-[(2R)-6-(5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 134154473) has the molecular formula C22H23FO4 and a molecular weight of 370.42 g/mol. Its IUPAC name is 3-[(2R)-6-(5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-6-(5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID134154473
Molecular FormulaC22H23FO4
Molecular Weight370.42 g/mol
Exact Mass370.16
IUPAC Name3-[(2R)-6-(5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCc2cc(-c3cc(OC4CCC4)ccc3F)ccc2O1
InChIInChI=1S/C22H23FO4/c23-20-9-7-18(26-16-2-1-3-16)13-19(20)14-5-10-21-15(12-14)4-6-17(27-21)8-11-22(24)25/h5,7,9-10,12-13,16-17H,1-4,6,8,11H2,(H,24,25)/t17-/m1/s1
InChIKeyHUQBAOFOIFWDQQ-QGZVFWFLSA-N
XLogP4.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-6-(5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-6-(5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 134154473) is 3-[(2R)-6-(5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-6-(5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-6-(5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid is O=C(O)CC[C@H]1CCc2cc(-c3cc(OC4CCC4)ccc3F)ccc2O1.
What is the InChIKey of 3-[(2R)-6-(5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is HUQBAOFOIFWDQQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23FO4/c23-20-9-7-18(26-16-2-1-3-16)13-19(20)14-5-10-21-15(12-14)4-6-17(27-21)8-11-22(24)25/h5,7,9-10,12-13,16-17H,1-4,6,8,11H2,(H,24,25)/t17-/m1/s1.
What are the key properties of 3-[(2R)-6-(5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
3-[(2R)-6-(5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 370.42 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-6-(5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 134154473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).