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

C23H25FO5 — CID 134145700

IUPAC3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCOc1cc(OC2CCC2)cc(-c2ccc3c(c2)CC[C@H](CCC(=O)O)O3)c1F
InChIInChI=1S/C23H25FO5/c1-27-21-13-18(28-16-3-2-4-16)12-19(23(21)24)14-6-9-20-15(11-14)5-7-17(29-20)8-10-22(25)26/h6,9,11-13,16-17H,2-5,7-8,10H2,1H3,(H,25,26)/t17-/m1/s1
InChIKeySUNJVOYOIHKMKX-QGZVFWFLSA-N
MW400.45 g/mol
LogP4.99
Rot. Bonds7

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

3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 134145700) has the molecular formula C23H25FO5 and a molecular weight of 400.45 g/mol. Its IUPAC name is 3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID134145700
Molecular FormulaC23H25FO5
Molecular Weight400.45 g/mol
Exact Mass400.17
IUPAC Name3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCOc1cc(OC2CCC2)cc(-c2ccc3c(c2)CC[C@H](CCC(=O)O)O3)c1F
InChIInChI=1S/C23H25FO5/c1-27-21-13-18(28-16-3-2-4-16)12-19(23(21)24)14-6-9-20-15(11-14)5-7-17(29-20)8-10-22(25)26/h6,9,11-13,16-17H,2-5,7-8,10H2,1H3,(H,25,26)/t17-/m1/s1
InChIKeySUNJVOYOIHKMKX-QGZVFWFLSA-N
XLogP4.99
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 134145700) is 3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid is COc1cc(OC2CCC2)cc(-c2ccc3c(c2)CC[C@H](CCC(=O)O)O3)c1F.
What is the InChIKey of 3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is SUNJVOYOIHKMKX-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25FO5/c1-27-21-13-18(28-16-3-2-4-16)12-19(23(21)24)14-6-9-20-15(11-14)5-7-17(29-20)8-10-22(25)26/h6,9,11-13,16-17H,2-5,7-8,10H2,1H3,(H,25,26)/t17-/m1/s1.
What are the key properties of 3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 400.45 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 134145700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).