(2S)-2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2,3-dimethylbut-3-enoic acid

C28H27FO4 — CID 143039224

IUPAC(2S)-2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2,3-dimethylbut-3-enoic acid
SMILESC=C(C)[C@](C)(Oc1ccc(OC/C=C(\C)c2ccc(-c3ccc(F)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C28H27FO4/c1-19(2)28(4,27(30)31)33-26-15-13-25(14-16-26)32-18-17-20(3)21-5-7-22(8-6-21)23-9-11-24(29)12-10-23/h5-17H,1,18H2,2-4H3,(H,30,31)/b20-17+/t28-/m0/s1
InChIKeyZZZYYRRDOHKNDQ-YJWXQWNFSA-N
MW446.52 g/mol
LogP6.77
Rot. Bonds9

About (2S)-2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2,3-dimethylbut-3-enoic acid

(2S)-2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2,3-dimethylbut-3-enoic acid (PubChem CID 143039224) has the molecular formula C28H27FO4 and a molecular weight of 446.52 g/mol. Its IUPAC name is (2S)-2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2,3-dimethylbut-3-enoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2,3-dimethylbut-3-enoic acid
PubChem CID143039224
Molecular FormulaC28H27FO4
Molecular Weight446.52 g/mol
Exact Mass446.19
IUPAC Name(2S)-2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2,3-dimethylbut-3-enoic acid
SMILESC=C(C)[C@](C)(Oc1ccc(OC/C=C(\C)c2ccc(-c3ccc(F)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C28H27FO4/c1-19(2)28(4,27(30)31)33-26-15-13-25(14-16-26)32-18-17-20(3)21-5-7-22(8-6-21)23-9-11-24(29)12-10-23/h5-17H,1,18H2,2-4H3,(H,30,31)/b20-17+/t28-/m0/s1
InChIKeyZZZYYRRDOHKNDQ-YJWXQWNFSA-N
XLogP6.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2,3-dimethylbut-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid
CID 72772775
(2S)-2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]butanoic acid
CID 11202537
2-methyl-2-[4-[3-(4-phenylphenyl)but-2-enoxy]phenoxy]pentanoic acid
CID 69474931
2-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid
CID 73085482
(2R)-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]propanoic acid
CID 143039243
2-[4-[(E)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylbutanoic acid
CID 58816043
2-[4-[(Z)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylpropanoic acid
CID 11383784
2-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]phenyl]acetic acid
CID 10177794
(E)-3-[4-(4-fluorophenyl)phenyl]but-2-en-1-ol
CID 58816048
1-bromo-4-[(Z)-4-(4-methylphenoxy)but-2-en-2-yl]benzene
CID 70944733
2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid
CID 69457142
4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid
CID 19985594

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2,3-dimethylbut-3-enoic acid?
The IUPAC name of (2S)-2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2,3-dimethylbut-3-enoic acid (CID 143039224) is (2S)-2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2,3-dimethylbut-3-enoic acid.
What is the SMILES notation for (2S)-2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2,3-dimethylbut-3-enoic acid?
The canonical SMILES for (2S)-2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2,3-dimethylbut-3-enoic acid is C=C(C)[C@](C)(Oc1ccc(OC/C=C(\C)c2ccc(-c3ccc(F)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2,3-dimethylbut-3-enoic acid?
The InChIKey is ZZZYYRRDOHKNDQ-YJWXQWNFSA-N. The full InChI is InChI=1S/C28H27FO4/c1-19(2)28(4,27(30)31)33-26-15-13-25(14-16-26)32-18-17-20(3)21-5-7-22(8-6-21)23-9-11-24(29)12-10-23/h5-17H,1,18H2,2-4H3,(H,30,31)/b20-17+/t28-/m0/s1.
What are the key properties of (2S)-2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2,3-dimethylbut-3-enoic acid?
(2S)-2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2,3-dimethylbut-3-enoic acid has a molecular weight of 446.52 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2,3-dimethylbut-3-enoic acid is sourced from PubChem (CID 143039224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).