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

C27H28O4 — CID 69457142

IUPAC2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCC=C(C)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H28O4/c1-3-30-26(27(28)29)19-21-9-15-25(16-10-21)31-18-17-20(2)22-11-13-24(14-12-22)23-7-5-4-6-8-23/h4-17,26H,3,18-19H2,1-2H3,(H,28,29)
InChIKeyIARLQHYKUDROPT-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.87
Rot. Bonds10

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

2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid (PubChem CID 69457142) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid
PubChem CID69457142
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCC=C(C)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H28O4/c1-3-30-26(27(28)29)19-21-9-15-25(16-10-21)31-18-17-20(2)22-11-13-24(14-12-22)23-7-5-4-6-8-23/h4-17,26H,3,18-19H2,1-2H3,(H,28,29)
InChIKeyIARLQHYKUDROPT-UHFFFAOYSA-N
XLogP5.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid
CID 10159794
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
3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 18544038
2-ethoxy-3-[4-[(E)-3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]but-2-enoxy]phenyl]propanoic acid
CID 22557556
ethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate
CID 10204857
ethyl (2S)-3-[4-[3-[4-(4-chlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 90904748
3-[4-[(E)-5-[4-[4-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]-3-methylpent-3-en-1-ynyl]phenyl]phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 58864661
ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoate
CID 22557617
2-ethoxy-3-[4-[(E)-3-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid
CID 10117177
(2S)-2-ethoxy-3-[4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]propanoic acid
CID 91039422
ethyl (2S)-3-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 91275416

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid (CID 69457142) is 2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCC=C(C)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid?
The InChIKey is IARLQHYKUDROPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4/c1-3-30-26(27(28)29)19-21-9-15-25(16-10-21)31-18-17-20(2)22-11-13-24(14-12-22)23-7-5-4-6-8-23/h4-17,26H,3,18-19H2,1-2H3,(H,28,29).
What are the key properties of 2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid has a molecular weight of 416.52 g/mol, XLogP of 5.87, 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-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 69457142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).