3-[4-[(4-benzyl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(1,1-difluoroethyl)phenyl]propanoic acid

C24H26F2O4 — CID 139477283

IUPAC3-[4-[(4-benzyl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(1,1-difluoroethyl)phenyl]propanoic acid
SMILESCC(F)(F)c1cc(OCC2=C(Cc3ccccc3)CCOC2)ccc1CCC(=O)O
InChIInChI=1S/C24H26F2O4/c1-24(25,26)22-14-21(9-7-18(22)8-10-23(27)28)30-16-20-15-29-12-11-19(20)13-17-5-3-2-4-6-17/h2-7,9,14H,8,10-13,15-16H2,1H3,(H,27,28)
InChIKeyYEOPTFABZDDTPB-UHFFFAOYSA-N
MW416.46 g/mol
LogP5.15
Rot. Bonds9

About 3-[4-[(4-benzyl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(1,1-difluoroethyl)phenyl]propanoic acid

3-[4-[(4-benzyl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(1,1-difluoroethyl)phenyl]propanoic acid (PubChem CID 139477283) has the molecular formula C24H26F2O4 and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-[4-[(4-benzyl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(1,1-difluoroethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-benzyl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(1,1-difluoroethyl)phenyl]propanoic acid
PubChem CID139477283
Molecular FormulaC24H26F2O4
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name3-[4-[(4-benzyl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(1,1-difluoroethyl)phenyl]propanoic acid
SMILESCC(F)(F)c1cc(OCC2=C(Cc3ccccc3)CCOC2)ccc1CCC(=O)O
InChIInChI=1S/C24H26F2O4/c1-24(25,26)22-14-21(9-7-18(22)8-10-23(27)28)30-16-20-15-29-12-11-19(20)13-17-5-3-2-4-6-17/h2-7,9,14H,8,10-13,15-16H2,1H3,(H,27,28)
InChIKeyYEOPTFABZDDTPB-UHFFFAOYSA-N
XLogP5.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-(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-benzylcyclohexen-1-yl)methoxy]-2-(1,1-difluoropropyl)phenyl]propanoic acid
CID 153340320
3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 162702634
3-[4-[[5-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 151684417
3-[4-[(3-methyl-2-phenylcyclopenten-1-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 139468182
ethyl 3-[4-[(4-butan-2-yl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoate
CID 139466705
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
3-[4-[[2-(2-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(3-fluoro-2-methylpent-1-en-3-yl)phenyl]propanoic acid
CID 139480000
3-[4-[(4-cyclopentyl-3,6-dihydro-2H-pyran-5-yl)methoxy]phenyl]propanoic acid
CID 139476601
3-[2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84677751

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-benzyl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(1,1-difluoroethyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[(4-benzyl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(1,1-difluoroethyl)phenyl]propanoic acid (CID 139477283) is 3-[4-[(4-benzyl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(1,1-difluoroethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-benzyl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(1,1-difluoroethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(4-benzyl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(1,1-difluoroethyl)phenyl]propanoic acid is CC(F)(F)c1cc(OCC2=C(Cc3ccccc3)CCOC2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[(4-benzyl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(1,1-difluoroethyl)phenyl]propanoic acid?
The InChIKey is YEOPTFABZDDTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2O4/c1-24(25,26)22-14-21(9-7-18(22)8-10-23(27)28)30-16-20-15-29-12-11-19(20)13-17-5-3-2-4-6-17/h2-7,9,14H,8,10-13,15-16H2,1H3,(H,27,28).
What are the key properties of 3-[4-[(4-benzyl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(1,1-difluoroethyl)phenyl]propanoic acid?
3-[4-[(4-benzyl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(1,1-difluoroethyl)phenyl]propanoic acid has a molecular weight of 416.46 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-benzyl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(1,1-difluoroethyl)phenyl]propanoic acid is sourced from PubChem (CID 139477283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).