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

C22H22ClFO4 — CID 134131874

IUPAC3-[(2R)-6-(3-chloro-5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCc2cc(-c3cc(OC4CCC4)cc(Cl)c3F)ccc2O1
InChIInChI=1S/C22H22ClFO4/c23-19-12-17(27-15-2-1-3-15)11-18(22(19)24)13-5-8-20-14(10-13)4-6-16(28-20)7-9-21(25)26/h5,8,10-12,15-16H,1-4,6-7,9H2,(H,25,26)/t16-/m1/s1
InChIKeyJJWUOOVUICPONN-MRXNPFEDSA-N
MW404.87 g/mol
LogP5.64
Rot. Bonds6

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

3-[(2R)-6-(3-chloro-5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 134131874) has the molecular formula C22H22ClFO4 and a molecular weight of 404.87 g/mol. Its IUPAC name is 3-[(2R)-6-(3-chloro-5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-6-(3-chloro-5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID134131874
Molecular FormulaC22H22ClFO4
Molecular Weight404.87 g/mol
Exact Mass404.12
IUPAC Name3-[(2R)-6-(3-chloro-5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCc2cc(-c3cc(OC4CCC4)cc(Cl)c3F)ccc2O1
InChIInChI=1S/C22H22ClFO4/c23-19-12-17(27-15-2-1-3-15)11-18(22(19)24)13-5-8-20-14(10-13)4-6-16(28-20)7-9-21(25)26/h5,8,10-12,15-16H,1-4,6-7,9H2,(H,25,26)/t16-/m1/s1
InChIKeyJJWUOOVUICPONN-MRXNPFEDSA-N
XLogP5.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.87
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid
CID 134132142
4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid
CID 134136175
3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 134145700
3-[(2S)-6-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 134146386
3-[(2R)-6-(5-cyclobutyloxy-2,3-difluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 134146958
3-[(2R)-6-(5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 134154473
3-[(2R)-6-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 134155480
3-[(2R)-6-[3-chloro-2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 134155847
3-[4-[(3-Chlorophenyl)methoxy]-3-methylphenyl]propanoic acid
CID 137643339
3-[(2R)-6-[2,3-difluoro-5-(3-methoxycyclobutyl)oxyphenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 145984009
US9938222, Example 13
CID 118947071
US9938222, Example 12
CID 130386982

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-6-(3-chloro-5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-6-(3-chloro-5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 134131874) is 3-[(2R)-6-(3-chloro-5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-6-(3-chloro-5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-6-(3-chloro-5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid is O=C(O)CC[C@H]1CCc2cc(-c3cc(OC4CCC4)cc(Cl)c3F)ccc2O1.
What is the InChIKey of 3-[(2R)-6-(3-chloro-5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is JJWUOOVUICPONN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22ClFO4/c23-19-12-17(27-15-2-1-3-15)11-18(22(19)24)13-5-8-20-14(10-13)4-6-16(28-20)7-9-21(25)26/h5,8,10-12,15-16H,1-4,6-7,9H2,(H,25,26)/t16-/m1/s1.
What are the key properties of 3-[(2R)-6-(3-chloro-5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
3-[(2R)-6-(3-chloro-5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 404.87 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-6-(3-chloro-5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 134131874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).