(2R,4R)-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C17H19F3O5 — CID 24746680

IUPAC(2R,4R)-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESO=C(O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1
InChIInChI=1S/C17H19F3O5/c18-17(19,20)13-5-3-11(4-6-13)12-9-14(16(22)23)25-15(10-12)24-8-2-1-7-21/h3-6,9,12,15,21H,1-2,7-8,10H2,(H,22,23)/t12-,15+/m0/s1
InChIKeyOXRWCJDIHPEXGS-SWLSCSKDSA-N
MW360.33 g/mol
LogP3.29
Rot. Bonds7

About (2R,4R)-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,4R)-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 24746680) has the molecular formula C17H19F3O5 and a molecular weight of 360.33 g/mol. Its IUPAC name is (2R,4R)-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID24746680
Molecular FormulaC17H19F3O5
Molecular Weight360.33 g/mol
Exact Mass360.12
IUPAC Name(2R,4R)-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESO=C(O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1
InChIInChI=1S/C17H19F3O5/c18-17(19,20)13-5-3-11(4-6-13)12-9-14(16(22)23)25-15(10-12)24-8-2-1-7-21/h3-6,9,12,15,21H,1-2,7-8,10H2,(H,22,23)/t12-,15+/m0/s1
InChIKeyOXRWCJDIHPEXGS-SWLSCSKDSA-N
XLogP3.29
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,4R)-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 24746680) is (2R,4R)-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,4R)-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is O=C(O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1.
What is the InChIKey of (2R,4R)-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is OXRWCJDIHPEXGS-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H19F3O5/c18-17(19,20)13-5-3-11(4-6-13)12-9-14(16(22)23)25-15(10-12)24-8-2-1-7-21/h3-6,9,12,15,21H,1-2,7-8,10H2,(H,22,23)/t12-,15+/m0/s1.
What are the key properties of (2R,4R)-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,4R)-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 360.33 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 24746680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).