2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid

C28H30O4 — CID 10159794

IUPAC2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OC/C=C(\C)c2ccc(-c3cccc(C)c3)cc2)cc1)C(=O)O
InChIInChI=1S/C28H30O4/c1-4-31-27(28(29)30)19-22-8-14-26(15-9-22)32-17-16-21(3)23-10-12-24(13-11-23)25-7-5-6-20(2)18-25/h5-16,18,27H,4,17,19H2,1-3H3,(H,29,30)/b21-16+
InChIKeyJUUYCOVYGJZSGL-LTGZKZEYSA-N
MW430.54 g/mol
LogP6.18
Rot. Bonds10

About 2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid (PubChem CID 10159794) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid
PubChem CID10159794
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OC/C=C(\C)c2ccc(-c3cccc(C)c3)cc2)cc1)C(=O)O
InChIInChI=1S/C28H30O4/c1-4-31-27(28(29)30)19-22-8-14-26(15-9-22)32-17-16-21(3)23-10-12-24(13-11-23)25-7-5-6-20(2)18-25/h5-16,18,27H,4,17,19H2,1-3H3,(H,29,30)/b21-16+
InChIKeyJUUYCOVYGJZSGL-LTGZKZEYSA-N
XLogP6.18
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 ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid
CID 69457142
2-ethoxy-3-[4-[(E)-3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]but-2-enoxy]phenyl]propanoic acid
CID 22557556
3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 18544038
3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 22270320
(2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 15942850
ethyl (2S)-3-[4-[3-[4-(4-chlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 90904748
ethyl (2S)-3-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 91275416
ethyl 3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 22557577
ethyl 3-[4-[(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 10120993
ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoate
CID 22557617
ethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate
CID 10204857
2-ethoxy-3-[4-[(E)-3-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid
CID 10117177

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid (CID 10159794) is 2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OC/C=C(\C)c2ccc(-c3cccc(C)c3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid?
The InChIKey is JUUYCOVYGJZSGL-LTGZKZEYSA-N. The full InChI is InChI=1S/C28H30O4/c1-4-31-27(28(29)30)19-22-8-14-26(15-9-22)32-17-16-21(3)23-10-12-24(13-11-23)25-7-5-6-20(2)18-25/h5-16,18,27H,4,17,19H2,1-3H3,(H,29,30)/b21-16+.
What are the key properties of 2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid has a molecular weight of 430.54 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 10159794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).