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

C20H18F4O5 — CID 134129938

IUPAC3-[(2R)-6-[2-fluoro-3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCOc1cc(OC(F)(F)F)cc(-c2ccc3c(c2)CC[C@H](CCC(=O)O)O3)c1F
InChIInChI=1S/C20H18F4O5/c1-27-17-10-14(29-20(22,23)24)9-15(19(17)21)11-3-6-16-12(8-11)2-4-13(28-16)5-7-18(25)26/h3,6,8-10,13H,2,4-5,7H2,1H3,(H,25,26)/t13-/m1/s1
InChIKeyPPNCRGSHPUGOHT-CYBMUJFWSA-N
MW414.35 g/mol
LogP4.96
Rot. Bonds6

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

3-[(2R)-6-[2-fluoro-3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 134129938) has the molecular formula C20H18F4O5 and a molecular weight of 414.35 g/mol. Its IUPAC name is 3-[(2R)-6-[2-fluoro-3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-6-[2-fluoro-3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID134129938
Molecular FormulaC20H18F4O5
Molecular Weight414.35 g/mol
Exact Mass414.11
IUPAC Name3-[(2R)-6-[2-fluoro-3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCOc1cc(OC(F)(F)F)cc(-c2ccc3c(c2)CC[C@H](CCC(=O)O)O3)c1F
InChIInChI=1S/C20H18F4O5/c1-27-17-10-14(29-20(22,23)24)9-15(19(17)21)11-3-6-16-12(8-11)2-4-13(28-16)5-7-18(25)26/h3,6,8-10,13H,2,4-5,7H2,1H3,(H,25,26)/t13-/m1/s1
InChIKeyPPNCRGSHPUGOHT-CYBMUJFWSA-N
XLogP4.96
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-6-[2-fluoro-3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-6-[2-fluoro-3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 134129938) is 3-[(2R)-6-[2-fluoro-3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-6-[2-fluoro-3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-6-[2-fluoro-3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is COc1cc(OC(F)(F)F)cc(-c2ccc3c(c2)CC[C@H](CCC(=O)O)O3)c1F.
What is the InChIKey of 3-[(2R)-6-[2-fluoro-3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is PPNCRGSHPUGOHT-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18F4O5/c1-27-17-10-14(29-20(22,23)24)9-15(19(17)21)11-3-6-16-12(8-11)2-4-13(28-16)5-7-18(25)26/h3,6,8-10,13H,2,4-5,7H2,1H3,(H,25,26)/t13-/m1/s1.
What are the key properties of 3-[(2R)-6-[2-fluoro-3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
3-[(2R)-6-[2-fluoro-3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 414.35 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-6-[2-fluoro-3-methoxy-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 134129938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).