3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C26H21ClF4O6S — CID 123263021

IUPAC3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESO=C(O)CCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(OCc3c(F)cccc3Cl)ccc2O1
InChIInChI=1S/C26H21ClF4O6S/c27-21-5-2-6-22(28)20(21)14-36-16-7-9-23-19(12-16)24(13-17(37-23)8-10-25(32)33)38(34,35)18-4-1-3-15(11-18)26(29,30)31/h1-7,9,11-12,17,24H,8,10,13-14H2,(H,32,33)
InChIKeyCSXGWQCYRUZKBX-UHFFFAOYSA-N
MW572.96 g/mol
LogP6.61
Rot. Bonds8

About 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid

3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 123263021) has the molecular formula C26H21ClF4O6S and a molecular weight of 572.96 g/mol. Its IUPAC name is 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID123263021
Molecular FormulaC26H21ClF4O6S
Molecular Weight572.96 g/mol
Exact Mass572.07
IUPAC Name3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESO=C(O)CCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(OCc3c(F)cccc3Cl)ccc2O1
InChIInChI=1S/C26H21ClF4O6S/c27-21-5-2-6-22(28)20(21)14-36-16-7-9-23-19(12-16)24(13-17(37-23)8-10-25(32)33)38(34,35)18-4-1-3-15(11-18)26(29,30)31/h1-7,9,11-12,17,24H,8,10,13-14H2,(H,32,33)
InChIKeyCSXGWQCYRUZKBX-UHFFFAOYSA-N
XLogP6.61
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.96
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 123263021) is 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid is O=C(O)CCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(OCc3c(F)cccc3Cl)ccc2O1.
What is the InChIKey of 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is CSXGWQCYRUZKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF4O6S/c27-21-5-2-6-22(28)20(21)14-36-16-7-9-23-19(12-16)24(13-17(37-23)8-10-25(32)33)38(34,35)18-4-1-3-15(11-18)26(29,30)31/h1-7,9,11-12,17,24H,8,10,13-14H2,(H,32,33).
What are the key properties of 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 572.96 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 123263021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).