2-methyl-2-[4-[3-(4-phenylphenyl)but-2-enoxy]phenoxy]pentanoic acid

C28H30O4 — CID 69474931

IUPAC2-methyl-2-[4-[3-(4-phenylphenyl)but-2-enoxy]phenoxy]pentanoic acid
SMILESCCCC(C)(Oc1ccc(OCC=C(C)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C28H30O4/c1-4-19-28(3,27(29)30)32-26-16-14-25(15-17-26)31-20-18-21(2)22-10-12-24(13-11-22)23-8-6-5-7-9-23/h5-18H,4,19-20H2,1-3H3,(H,29,30)
InChIKeyVIGJJGYCQBRZRA-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.86
Rot. Bonds10

About 2-methyl-2-[4-[3-(4-phenylphenyl)but-2-enoxy]phenoxy]pentanoic acid

2-methyl-2-[4-[3-(4-phenylphenyl)but-2-enoxy]phenoxy]pentanoic acid (PubChem CID 69474931) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-(4-phenylphenyl)but-2-enoxy]phenoxy]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[3-(4-phenylphenyl)but-2-enoxy]phenoxy]pentanoic acid
PubChem CID69474931
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name2-methyl-2-[4-[3-(4-phenylphenyl)but-2-enoxy]phenoxy]pentanoic acid
SMILESCCCC(C)(Oc1ccc(OCC=C(C)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C28H30O4/c1-4-19-28(3,27(29)30)32-26-16-14-25(15-17-26)31-20-18-21(2)22-10-12-24(13-11-22)23-8-6-5-7-9-23/h5-18H,4,19-20H2,1-3H3,(H,29,30)
InChIKeyVIGJJGYCQBRZRA-UHFFFAOYSA-N
XLogP6.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]butanoic acid
CID 11202537
2-[4-[3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid
CID 72772775
(2S)-2-[4-[(E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2,3-dimethylbut-3-enoic acid
CID 143039224
2-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid
CID 73085482
ethyl 2-[4-[(E)-3-(4-phenylphenyl)but-2-enoxy]phenoxy]hexanoate
CID 143039244
2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid
CID 69457142
2-[4-[(E)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylbutanoic acid
CID 58816043
(2R)-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]propanoic acid
CID 143039243
2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenoxy]-2-methylpentanoic acid
CID 70554359
2-methyl-2-[4-(methylaminomethyl)phenoxy]pentanoic acid
CID 69141990
2-[4-[(Z)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylpropanoic acid
CID 11383784
ethyl 2-methyl-2-[4-[3-(4-phenylphenyl)prop-2-enoxy]phenoxy]butanoate
CID 72792063

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-(4-phenylphenyl)but-2-enoxy]phenoxy]pentanoic acid?
The IUPAC name of 2-methyl-2-[4-[3-(4-phenylphenyl)but-2-enoxy]phenoxy]pentanoic acid (CID 69474931) is 2-methyl-2-[4-[3-(4-phenylphenyl)but-2-enoxy]phenoxy]pentanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[3-(4-phenylphenyl)but-2-enoxy]phenoxy]pentanoic acid?
The canonical SMILES for 2-methyl-2-[4-[3-(4-phenylphenyl)but-2-enoxy]phenoxy]pentanoic acid is CCCC(C)(Oc1ccc(OCC=C(C)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[3-(4-phenylphenyl)but-2-enoxy]phenoxy]pentanoic acid?
The InChIKey is VIGJJGYCQBRZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c1-4-19-28(3,27(29)30)32-26-16-14-25(15-17-26)31-20-18-21(2)22-10-12-24(13-11-22)23-8-6-5-7-9-23/h5-18H,4,19-20H2,1-3H3,(H,29,30).
What are the key properties of 2-methyl-2-[4-[3-(4-phenylphenyl)but-2-enoxy]phenoxy]pentanoic acid?
2-methyl-2-[4-[3-(4-phenylphenyl)but-2-enoxy]phenoxy]pentanoic acid has a molecular weight of 430.54 g/mol, XLogP of 6.86, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-(4-phenylphenyl)but-2-enoxy]phenoxy]pentanoic acid is sourced from PubChem (CID 69474931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).