3-hydroxy-3-naphthalen-1-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid

C21H17F3O3 — CID 22261879

IUPAC3-hydroxy-3-naphthalen-1-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(C(F)(F)F)cc1)C(O)c1cccc2ccccc12
InChIInChI=1S/C21H17F3O3/c22-21(23,24)15-10-8-13(9-11-15)12-18(20(26)27)19(25)17-7-3-5-14-4-1-2-6-16(14)17/h1-11,18-19,25H,12H2,(H,26,27)
InChIKeyVYXPBCBUSRTFQU-UHFFFAOYSA-N
MW374.36 g/mol
LogP4.84
Rot. Bonds5

About 3-hydroxy-3-naphthalen-1-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid

3-hydroxy-3-naphthalen-1-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid (PubChem CID 22261879) has the molecular formula C21H17F3O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is 3-hydroxy-3-naphthalen-1-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-naphthalen-1-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
PubChem CID22261879
Molecular FormulaC21H17F3O3
Molecular Weight374.36 g/mol
Exact Mass374.11
IUPAC Name3-hydroxy-3-naphthalen-1-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(C(F)(F)F)cc1)C(O)c1cccc2ccccc12
InChIInChI=1S/C21H17F3O3/c22-21(23,24)15-10-8-13(9-11-15)12-18(20(26)27)19(25)17-7-3-5-14-4-1-2-6-16(14)17/h1-11,18-19,25H,12H2,(H,26,27)
InChIKeyVYXPBCBUSRTFQU-UHFFFAOYSA-N
XLogP4.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-naphthalen-1-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid?
The IUPAC name of 3-hydroxy-3-naphthalen-1-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid (CID 22261879) is 3-hydroxy-3-naphthalen-1-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid.
What is the SMILES notation for 3-hydroxy-3-naphthalen-1-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid?
The canonical SMILES for 3-hydroxy-3-naphthalen-1-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid is O=C(O)C(Cc1ccc(C(F)(F)F)cc1)C(O)c1cccc2ccccc12.
What is the InChIKey of 3-hydroxy-3-naphthalen-1-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid?
The InChIKey is VYXPBCBUSRTFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O3/c22-21(23,24)15-10-8-13(9-11-15)12-18(20(26)27)19(25)17-7-3-5-14-4-1-2-6-16(14)17/h1-11,18-19,25H,12H2,(H,26,27).
What are the key properties of 3-hydroxy-3-naphthalen-1-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid?
3-hydroxy-3-naphthalen-1-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid has a molecular weight of 374.36 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-naphthalen-1-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid is sourced from PubChem (CID 22261879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).