3-[(2R)-6-[3-chloro-2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C19H15ClF4O4 — CID 134155847

IUPAC3-[(2R)-6-[3-chloro-2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCc2cc(-c3cc(OC(F)(F)F)cc(Cl)c3F)ccc2O1
InChIInChI=1S/C19H15ClF4O4/c20-15-9-13(28-19(22,23)24)8-14(18(15)21)10-2-5-16-11(7-10)1-3-12(27-16)4-6-17(25)26/h2,5,7-9,12H,1,3-4,6H2,(H,25,26)/t12-/m1/s1
InChIKeyRANJMKMDNWDGRM-GFCCVEGCSA-N
MW418.77 g/mol
LogP5.60
Rot. Bonds5

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

3-[(2R)-6-[3-chloro-2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 134155847) has the molecular formula C19H15ClF4O4 and a molecular weight of 418.77 g/mol. Its IUPAC name is 3-[(2R)-6-[3-chloro-2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-6-[3-chloro-2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID134155847
Molecular FormulaC19H15ClF4O4
Molecular Weight418.77 g/mol
Exact Mass418.06
IUPAC Name3-[(2R)-6-[3-chloro-2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCc2cc(-c3cc(OC(F)(F)F)cc(Cl)c3F)ccc2O1
InChIInChI=1S/C19H15ClF4O4/c20-15-9-13(28-19(22,23)24)8-14(18(15)21)10-2-5-16-11(7-10)1-3-12(27-16)4-6-17(25)26/h2,5,7-9,12H,1,3-4,6H2,(H,25,26)/t12-/m1/s1
InChIKeyRANJMKMDNWDGRM-GFCCVEGCSA-N
XLogP5.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.77
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-6-[3-chloro-2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-6-[3-chloro-2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 134155847) is 3-[(2R)-6-[3-chloro-2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-6-[3-chloro-2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-6-[3-chloro-2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is O=C(O)CC[C@H]1CCc2cc(-c3cc(OC(F)(F)F)cc(Cl)c3F)ccc2O1.
What is the InChIKey of 3-[(2R)-6-[3-chloro-2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is RANJMKMDNWDGRM-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H15ClF4O4/c20-15-9-13(28-19(22,23)24)8-14(18(15)21)10-2-5-16-11(7-10)1-3-12(27-16)4-6-17(25)26/h2,5,7-9,12H,1,3-4,6H2,(H,25,26)/t12-/m1/s1.
What are the key properties of 3-[(2R)-6-[3-chloro-2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
3-[(2R)-6-[3-chloro-2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 418.77 g/mol, XLogP of 5.60, 5 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-2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 134155847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).