3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C26H23F4NO4 — CID 123160558

IUPAC3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCOc1ccc(F)c(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)c(C(F)(F)F)n2)c1
InChIInChI=1S/C26H23F4NO4/c1-14(25(32)33)11-15-3-4-16-5-10-22(35-23(16)12-15)18-7-9-21(31-24(18)26(28,29)30)19-13-17(34-2)6-8-20(19)27/h3-4,6-9,12-14,22H,5,10-11H2,1-2H3,(H,32,33)
InChIKeyBWBYFARWBGHIBI-UHFFFAOYSA-N
MW489.47 g/mol
LogP6.24
Rot. Bonds6

About 3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 123160558) has the molecular formula C26H23F4NO4 and a molecular weight of 489.47 g/mol. Its IUPAC name is 3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID123160558
Molecular FormulaC26H23F4NO4
Molecular Weight489.47 g/mol
Exact Mass489.16
IUPAC Name3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCOc1ccc(F)c(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)c(C(F)(F)F)n2)c1
InChIInChI=1S/C26H23F4NO4/c1-14(25(32)33)11-15-3-4-16-5-10-22(35-23(16)12-15)18-7-9-21(31-24(18)26(28,29)30)19-13-17(34-2)6-8-20(19)27/h3-4,6-9,12-14,22H,5,10-11H2,1-2H3,(H,32,33)
InChIKeyBWBYFARWBGHIBI-UHFFFAOYSA-N
XLogP6.24
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 123160558) is 3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1ccc(F)c(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)c(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is BWBYFARWBGHIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4NO4/c1-14(25(32)33)11-15-3-4-16-5-10-22(35-23(16)12-15)18-7-9-21(31-24(18)26(28,29)30)19-13-17(34-2)6-8-20(19)27/h3-4,6-9,12-14,22H,5,10-11H2,1-2H3,(H,32,33).
What are the key properties of 3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 489.47 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 123160558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).