3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-[difluoro(phosphanyl)methyl]phenyl]propanoic acid

C24H27F2O3P — CID 139479921

IUPAC3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-[difluoro(phosphanyl)methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC2=C(Cc3ccccc3)CCCC2)cc1C(F)(F)P
InChIInChI=1S/C24H27F2O3P/c25-24(26,30)22-15-21(12-10-18(22)11-13-23(27)28)29-16-20-9-5-4-8-19(20)14-17-6-2-1-3-7-17/h1-3,6-7,10,12,15H,4-5,8-9,11,13-14,16,30H2,(H,27,28)
InChIKeyWUBOYTUTWSQOQM-UHFFFAOYSA-N
MW432.45 g/mol
LogP6.12
Rot. Bonds9

About 3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-[difluoro(phosphanyl)methyl]phenyl]propanoic acid

3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-[difluoro(phosphanyl)methyl]phenyl]propanoic acid (PubChem CID 139479921) has the molecular formula C24H27F2O3P and a molecular weight of 432.45 g/mol. Its IUPAC name is 3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-[difluoro(phosphanyl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-[difluoro(phosphanyl)methyl]phenyl]propanoic acid
PubChem CID139479921
Molecular FormulaC24H27F2O3P
Molecular Weight432.45 g/mol
Exact Mass432.17
IUPAC Name3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-[difluoro(phosphanyl)methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC2=C(Cc3ccccc3)CCCC2)cc1C(F)(F)P
InChIInChI=1S/C24H27F2O3P/c25-24(26,30)22-15-21(12-10-18(22)11-13-23(27)28)29-16-20-9-5-4-8-19(20)14-17-6-2-1-3-7-17/h1-3,6-7,10,12,15H,4-5,8-9,11,13-14,16,30H2,(H,27,28)
InChIKeyWUBOYTUTWSQOQM-UHFFFAOYSA-N
XLogP6.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-[(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-[(3-methyl-2-phenylcyclopenten-1-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 139468182
3-[4-[[2-(2-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(3-fluoro-2-methylpent-1-en-3-yl)phenyl]propanoic acid
CID 139480000
3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid
CID 139480430
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
3-[4-[[5-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 151684417
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-[difluoro(phosphanyl)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-[difluoro(phosphanyl)methyl]phenyl]propanoic acid (CID 139479921) is 3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-[difluoro(phosphanyl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-[difluoro(phosphanyl)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-[difluoro(phosphanyl)methyl]phenyl]propanoic acid is O=C(O)CCc1ccc(OCC2=C(Cc3ccccc3)CCCC2)cc1C(F)(F)P.
What is the InChIKey of 3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-[difluoro(phosphanyl)methyl]phenyl]propanoic acid?
The InChIKey is WUBOYTUTWSQOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2O3P/c25-24(26,30)22-15-21(12-10-18(22)11-13-23(27)28)29-16-20-9-5-4-8-19(20)14-17-6-2-1-3-7-17/h1-3,6-7,10,12,15H,4-5,8-9,11,13-14,16,30H2,(H,27,28).
What are the key properties of 3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-[difluoro(phosphanyl)methyl]phenyl]propanoic acid?
3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-[difluoro(phosphanyl)methyl]phenyl]propanoic acid has a molecular weight of 432.45 g/mol, XLogP of 6.12, 9 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-[difluoro(phosphanyl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 139479921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).