3-[4-[[5-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid

C22H20ClF3O4 — CID 151684417

IUPAC3-[4-[[5-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC2=C(c3ccc(Cl)cc3)COCC2)cc1C(F)(F)F
InChIInChI=1S/C22H20ClF3O4/c23-17-5-1-14(2-6-17)19-13-29-10-9-16(19)12-30-18-7-3-15(4-8-21(27)28)20(11-18)22(24,25)26/h1-3,5-7,11H,4,8-10,12-13H2,(H,27,28)
InChIKeyRBFMBJVCQRKXFQ-UHFFFAOYSA-N
MW440.85 g/mol
LogP5.63
Rot. Bonds7

About 3-[4-[[5-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid

3-[4-[[5-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 151684417) has the molecular formula C22H20ClF3O4 and a molecular weight of 440.85 g/mol. Its IUPAC name is 3-[4-[[5-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID151684417
Molecular FormulaC22H20ClF3O4
Molecular Weight440.85 g/mol
Exact Mass440.10
IUPAC Name3-[4-[[5-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC2=C(c3ccc(Cl)cc3)COCC2)cc1C(F)(F)F
InChIInChI=1S/C22H20ClF3O4/c23-17-5-1-14(2-6-17)19-13-29-10-9-16(19)12-30-18-7-3-15(4-8-21(27)28)20(11-18)22(24,25)26/h1-3,5-7,11H,4,8-10,12-13H2,(H,27,28)
InChIKeyRBFMBJVCQRKXFQ-UHFFFAOYSA-N
XLogP5.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.85
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(4-benzyl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(1,1-difluoroethyl)phenyl]propanoic acid
CID 139477283
3-[4-[(3-methyl-2-phenylcyclopenten-1-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 139468182
3-[2-(1-fluoro-1-phosphanylethyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]propanoic acid
CID 139477290
3-[2-chloro-4-[[2-(4-fluorophenyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
CID 139480419
ethyl 3-[4-[(4-butan-2-yl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoate
CID 139466705
3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 162702634
3-[3,5-dibromo-4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 162702575
3-[2-(1,1-difluoroethyl)-4-[[2-[(2-fluorophenyl)methyl]cyclopenten-1-yl]methoxy]phenyl]propanoic acid
CID 139479885
3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-[difluoro(phosphanyl)methyl]phenyl]propanoic acid
CID 139479921
3-[4-[[2-(2-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(3-fluoro-2-methylpent-1-en-3-yl)phenyl]propanoic acid
CID 139480000
4-[4-chloro-2-(trifluoromethyl)phenyl]butanoic acid
CID 117108466
3-[4-hydroxy-2-(trifluoromethyl)phenyl]propanoic acid
CID 84697357

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[[5-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid (CID 151684417) is 3-[4-[[5-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[5-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[5-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid is O=C(O)CCc1ccc(OCC2=C(c3ccc(Cl)cc3)COCC2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-[[5-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is RBFMBJVCQRKXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3O4/c23-17-5-1-14(2-6-17)19-13-29-10-9-16(19)12-30-18-7-3-15(4-8-21(27)28)20(11-18)22(24,25)26/h1-3,5-7,11H,4,8-10,12-13H2,(H,27,28).
What are the key properties of 3-[4-[[5-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
3-[4-[[5-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 440.85 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 151684417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).