3-[4-[[2-(2-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(3-fluoro-2-methylpent-1-en-3-yl)phenyl]propanoic acid

C27H30ClFO3 — CID 139480000

IUPAC3-[4-[[2-(2-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(3-fluoro-2-methylpent-1-en-3-yl)phenyl]propanoic acid
SMILESC=C(C)C(F)(CC)c1cc(OCC2=C(c3ccccc3Cl)CCC2)ccc1CCC(=O)O
InChIInChI=1S/C27H30ClFO3/c1-4-27(29,18(2)3)24-16-21(14-12-19(24)13-15-26(30)31)32-17-20-8-7-10-22(20)23-9-5-6-11-25(23)28/h5-6,9,11-12,14,16H,2,4,7-8,10,13,15,17H2,1,3H3,(H,30,31)
InChIKeyBEMYMDLLTCVGBQ-UHFFFAOYSA-N
MW456.99 g/mol
LogP7.52
Rot. Bonds10

About 3-[4-[[2-(2-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(3-fluoro-2-methylpent-1-en-3-yl)phenyl]propanoic acid

3-[4-[[2-(2-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(3-fluoro-2-methylpent-1-en-3-yl)phenyl]propanoic acid (PubChem CID 139480000) has the molecular formula C27H30ClFO3 and a molecular weight of 456.99 g/mol. Its IUPAC name is 3-[4-[[2-(2-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(3-fluoro-2-methylpent-1-en-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(2-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(3-fluoro-2-methylpent-1-en-3-yl)phenyl]propanoic acid
PubChem CID139480000
Molecular FormulaC27H30ClFO3
Molecular Weight456.99 g/mol
Exact Mass456.19
IUPAC Name3-[4-[[2-(2-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(3-fluoro-2-methylpent-1-en-3-yl)phenyl]propanoic acid
SMILESC=C(C)C(F)(CC)c1cc(OCC2=C(c3ccccc3Cl)CCC2)ccc1CCC(=O)O
InChIInChI=1S/C27H30ClFO3/c1-4-27(29,18(2)3)24-16-21(14-12-19(24)13-15-26(30)31)32-17-20-8-7-10-22(20)23-9-5-6-11-25(23)28/h5-6,9,11-12,14,16H,2,4,7-8,10,13,15,17H2,1,3H3,(H,30,31)
InChIKeyBEMYMDLLTCVGBQ-UHFFFAOYSA-N
XLogP7.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.99
LogP ≤ 57.52
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-(1,1-difluoropropyl)phenyl]propanoic acid
CID 153340320
3-[2-chloro-4-[[2-(4-fluorophenyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
CID 139480419
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-(2-chlorophenyl)cyclohexen-1-yl]ethyl]-2,3-dimethylphenyl]propanoic acid
CID 139480749
3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 162702634
4-[4-[[2-(2-methylphenyl)cyclohexen-1-yl]methoxy]phenyl]butanoic acid
CID 118679788
3-[4-[(3-methyl-2-phenylcyclopenten-1-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 139468182
3-[4-[[5-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 151684417
3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid
CID 139480430
3-[4-[(4-benzyl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(1,1-difluoroethyl)phenyl]propanoic acid
CID 139477283
3-[4-[[2-(4-chloro-3-fluorophenyl)cyclopenten-1-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid
CID 162702658

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(3-fluoro-2-methylpent-1-en-3-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(2-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(3-fluoro-2-methylpent-1-en-3-yl)phenyl]propanoic acid (CID 139480000) is 3-[4-[[2-(2-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(3-fluoro-2-methylpent-1-en-3-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(2-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(3-fluoro-2-methylpent-1-en-3-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(2-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(3-fluoro-2-methylpent-1-en-3-yl)phenyl]propanoic acid is C=C(C)C(F)(CC)c1cc(OCC2=C(c3ccccc3Cl)CCC2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[[2-(2-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(3-fluoro-2-methylpent-1-en-3-yl)phenyl]propanoic acid?
The InChIKey is BEMYMDLLTCVGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFO3/c1-4-27(29,18(2)3)24-16-21(14-12-19(24)13-15-26(30)31)32-17-20-8-7-10-22(20)23-9-5-6-11-25(23)28/h5-6,9,11-12,14,16H,2,4,7-8,10,13,15,17H2,1,3H3,(H,30,31).
What are the key properties of 3-[4-[[2-(2-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(3-fluoro-2-methylpent-1-en-3-yl)phenyl]propanoic acid?
3-[4-[[2-(2-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(3-fluoro-2-methylpent-1-en-3-yl)phenyl]propanoic acid has a molecular weight of 456.99 g/mol, XLogP of 7.52, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(2-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(3-fluoro-2-methylpent-1-en-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 139480000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).