4-[(E,2R)-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-4-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]but-3-enyl]benzoic acid

C41H33F3N2O5 — CID 135446419

IUPAC4-[(E,2R)-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-4-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]but-3-enyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@H](/C=C/c2ccccc2OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CCc2ccc(-c3noc(=O)[nH]3)cc2)cc1
InChIInChI=1S/C41H33F3N2O5/c42-41(43,44)36-23-21-32(22-24-36)31-14-12-30(13-15-31)26-50-37-4-2-1-3-33(37)16-9-28(25-29-10-19-35(20-11-29)39(47)48)6-5-27-7-17-34(18-8-27)38-45-40(49)51-46-38/h1-4,7-24,28H,5-6,25-26H2,(H,47,48)(H,45,46,49)/b16-9+/t28-/m0/s1
InChIKeyYKILSEVBKJAOFO-CRQXQDGGSA-N
MW690.72 g/mol
LogP9.50
Rot. Bonds13

About 4-[(E,2R)-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-4-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]but-3-enyl]benzoic acid

4-[(E,2R)-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-4-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]but-3-enyl]benzoic acid (PubChem CID 135446419) has the molecular formula C41H33F3N2O5 and a molecular weight of 690.72 g/mol. Its IUPAC name is 4-[(E,2R)-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-4-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]but-3-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E,2R)-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-4-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]but-3-enyl]benzoic acid
PubChem CID135446419
Molecular FormulaC41H33F3N2O5
Molecular Weight690.72 g/mol
Exact Mass690.23
IUPAC Name4-[(E,2R)-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-4-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]but-3-enyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@H](/C=C/c2ccccc2OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CCc2ccc(-c3noc(=O)[nH]3)cc2)cc1
InChIInChI=1S/C41H33F3N2O5/c42-41(43,44)36-23-21-32(22-24-36)31-14-12-30(13-15-31)26-50-37-4-2-1-3-33(37)16-9-28(25-29-10-19-35(20-11-29)39(47)48)6-5-27-7-17-34(18-8-27)38-45-40(49)51-46-38/h1-4,7-24,28H,5-6,25-26H2,(H,47,48)(H,45,46,49)/b16-9+/t28-/m0/s1
InChIKeyYKILSEVBKJAOFO-CRQXQDGGSA-N
XLogP9.50
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.72
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(E,2R)-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-4-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]but-3-enyl]benzoic acid with MolForge

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Related Compounds

4-[(E)-5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]methyl]pent-4-enyl]benzoic acid
CID 135979875
4-[(E)-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid
CID 135979863
4-[(E)-4-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid
CID 135979860
4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid
CID 141176390
4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid
CID 68660820
4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[difluoro-(4-methoxyphenyl)methoxy]phenyl]pent-4-enyl]benzoic acid
CID 59180487
4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid
CID 68660886
4-[3-[(E)-2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(5-oxo-1,4-dihydroimidazol-2-yl)heptyl]benzoic acid
CID 70313229
4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid
CID 70316089
4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-(4-cyanophenyl)ethyl]but-3-enyl]benzohydrazide
CID 67352260
4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid
CID 123773320
4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[3-(3-oxomorpholin-4-yl)propoxy]phenyl]pent-4-enyl]benzoic acid
CID 59437432

Frequently Asked Questions

What is the IUPAC name of 4-[(E,2R)-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-4-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]but-3-enyl]benzoic acid?
The IUPAC name of 4-[(E,2R)-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-4-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]but-3-enyl]benzoic acid (CID 135446419) is 4-[(E,2R)-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-4-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]but-3-enyl]benzoic acid.
What is the SMILES notation for 4-[(E,2R)-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-4-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]but-3-enyl]benzoic acid?
The canonical SMILES for 4-[(E,2R)-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-4-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]but-3-enyl]benzoic acid is O=C(O)c1ccc(C[C@H](/C=C/c2ccccc2OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CCc2ccc(-c3noc(=O)[nH]3)cc2)cc1.
What is the InChIKey of 4-[(E,2R)-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-4-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]but-3-enyl]benzoic acid?
The InChIKey is YKILSEVBKJAOFO-CRQXQDGGSA-N. The full InChI is InChI=1S/C41H33F3N2O5/c42-41(43,44)36-23-21-32(22-24-36)31-14-12-30(13-15-31)26-50-37-4-2-1-3-33(37)16-9-28(25-29-10-19-35(20-11-29)39(47)48)6-5-27-7-17-34(18-8-27)38-45-40(49)51-46-38/h1-4,7-24,28H,5-6,25-26H2,(H,47,48)(H,45,46,49)/b16-9+/t28-/m0/s1.
What are the key properties of 4-[(E,2R)-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-4-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]but-3-enyl]benzoic acid?
4-[(E,2R)-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-4-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]but-3-enyl]benzoic acid has a molecular weight of 690.72 g/mol, XLogP of 9.50, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,2R)-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-4-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]but-3-enyl]benzoic acid is sourced from PubChem (CID 135446419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).