3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-(1,1-difluoropropyl)phenyl]propanoic acid

C26H30F2O3 — CID 153340320

IUPAC3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-(1,1-difluoropropyl)phenyl]propanoic acid
SMILESCCC(F)(F)c1cc(OCC2=C(Cc3ccccc3)CCCC2)ccc1CCC(=O)O
InChIInChI=1S/C26H30F2O3/c1-2-26(27,28)24-17-23(14-12-20(24)13-15-25(29)30)31-18-22-11-7-6-10-21(22)16-19-8-4-3-5-9-19/h3-5,8-9,12,14,17H,2,6-7,10-11,13,15-16,18H2,1H3,(H,29,30)
InChIKeySMEIXBKWYJLUON-UHFFFAOYSA-N
MW428.52 g/mol
LogP6.70
Rot. Bonds10

About 3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-(1,1-difluoropropyl)phenyl]propanoic acid

3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-(1,1-difluoropropyl)phenyl]propanoic acid (PubChem CID 153340320) has the molecular formula C26H30F2O3 and a molecular weight of 428.52 g/mol. Its IUPAC name is 3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-(1,1-difluoropropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-(1,1-difluoropropyl)phenyl]propanoic acid
PubChem CID153340320
Molecular FormulaC26H30F2O3
Molecular Weight428.52 g/mol
Exact Mass428.22
IUPAC Name3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-(1,1-difluoropropyl)phenyl]propanoic acid
SMILESCCC(F)(F)c1cc(OCC2=C(Cc3ccccc3)CCCC2)ccc1CCC(=O)O
InChIInChI=1S/C26H30F2O3/c1-2-26(27,28)24-17-23(14-12-20(24)13-15-25(29)30)31-18-22-11-7-6-10-21(22)16-19-8-4-3-5-9-19/h3-5,8-9,12,14,17H,2,6-7,10-11,13,15-16,18H2,1H3,(H,29,30)
InChIKeySMEIXBKWYJLUON-UHFFFAOYSA-N
XLogP6.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-[difluoro(phosphanyl)methyl]phenyl]propanoic acid
CID 139479921
3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 162702634
3-[4-[(4-benzyl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(1,1-difluoroethyl)phenyl]propanoic acid
CID 139477283
3-[2-(1,1-difluoroethyl)-4-[[2-[(2-fluorophenyl)methyl]cyclopenten-1-yl]methoxy]phenyl]propanoic acid
CID 139479885
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-[4-[[2-(2-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(3-fluoro-2-methylpent-1-en-3-yl)phenyl]propanoic acid
CID 139480000
3-[4-[(3-methyl-2-phenylcyclopenten-1-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 139468182
3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-(1,1-difluoropropyl)-6-methylphenyl]propanoic acid
CID 139480830
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid
CID 139480430
3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-methylphenyl]propanoic acid
CID 139480051
3-[2-chloro-4-[[2-(4-fluorophenyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
CID 139480419

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-(1,1-difluoropropyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-(1,1-difluoropropyl)phenyl]propanoic acid (CID 153340320) is 3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-(1,1-difluoropropyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-(1,1-difluoropropyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-(1,1-difluoropropyl)phenyl]propanoic acid is CCC(F)(F)c1cc(OCC2=C(Cc3ccccc3)CCCC2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-(1,1-difluoropropyl)phenyl]propanoic acid?
The InChIKey is SMEIXBKWYJLUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2O3/c1-2-26(27,28)24-17-23(14-12-20(24)13-15-25(29)30)31-18-22-11-7-6-10-21(22)16-19-8-4-3-5-9-19/h3-5,8-9,12,14,17H,2,6-7,10-11,13,15-16,18H2,1H3,(H,29,30).
What are the key properties of 3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-(1,1-difluoropropyl)phenyl]propanoic acid?
3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-(1,1-difluoropropyl)phenyl]propanoic acid has a molecular weight of 428.52 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-(1,1-difluoropropyl)phenyl]propanoic acid is sourced from PubChem (CID 153340320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).