3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]hexanoic acid

C28H26F4O4 — CID 123299024

IUPAC3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]hexanoic acid
SMILESCCCC(CC(=O)O)c1ccc2c(c1)OC(c1ccc(-c3cc(OC(F)(F)F)ccc3F)cc1)CC2
InChIInChI=1S/C28H26F4O4/c1-2-3-20(15-27(33)34)21-9-8-19-10-13-25(35-26(19)14-21)18-6-4-17(5-7-18)23-16-22(11-12-24(23)29)36-28(30,31)32/h4-9,11-12,14,16,20,25H,2-3,10,13,15H2,1H3,(H,33,34)
InChIKeyLRQINEWUWJPFBF-UHFFFAOYSA-N
MW502.50 g/mol
LogP7.82
Rot. Bonds8

About 3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]hexanoic acid

3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]hexanoic acid (PubChem CID 123299024) has the molecular formula C28H26F4O4 and a molecular weight of 502.50 g/mol. Its IUPAC name is 3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]hexanoic acid.

Molecular Properties

Compound Name3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]hexanoic acid
PubChem CID123299024
Molecular FormulaC28H26F4O4
Molecular Weight502.50 g/mol
Exact Mass502.18
IUPAC Name3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]hexanoic acid
SMILESCCCC(CC(=O)O)c1ccc2c(c1)OC(c1ccc(-c3cc(OC(F)(F)F)ccc3F)cc1)CC2
InChIInChI=1S/C28H26F4O4/c1-2-3-20(15-27(33)34)21-9-8-19-10-13-25(35-26(19)14-21)18-6-4-17(5-7-18)23-16-22(11-12-24(23)29)36-28(30,31)32/h4-9,11-12,14,16,20,25H,2-3,10,13,15H2,1H3,(H,33,34)
InChIKeyLRQINEWUWJPFBF-UHFFFAOYSA-N
XLogP7.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-cyclopropyl-3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118642377
3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoic acid
CID 118638045
methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate
CID 141408566
3-cyclopropyl-3-[2-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 123161303
lithium;(3R)-3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid;methyl (3R)-3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate;hydroxide
CID 158425220
3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 118638062
lithium;(3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;methyl (3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate;hydroxide
CID 159633460
3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]-2-methylpropanoic acid
CID 123899402
3-cyclopropyl-3-[2-[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 90372367
3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid
CID 118883151
7-bromo-2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromene
CID 118637924
3-[2-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 123692880

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]hexanoic acid?
The IUPAC name of 3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]hexanoic acid (CID 123299024) is 3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]hexanoic acid.
What is the SMILES notation for 3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]hexanoic acid?
The canonical SMILES for 3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]hexanoic acid is CCCC(CC(=O)O)c1ccc2c(c1)OC(c1ccc(-c3cc(OC(F)(F)F)ccc3F)cc1)CC2.
What is the InChIKey of 3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]hexanoic acid?
The InChIKey is LRQINEWUWJPFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4O4/c1-2-3-20(15-27(33)34)21-9-8-19-10-13-25(35-26(19)14-21)18-6-4-17(5-7-18)23-16-22(11-12-24(23)29)36-28(30,31)32/h4-9,11-12,14,16,20,25H,2-3,10,13,15H2,1H3,(H,33,34).
What are the key properties of 3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]hexanoic acid?
3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]hexanoic acid has a molecular weight of 502.50 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]hexanoic acid is sourced from PubChem (CID 123299024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).