2-ethoxy-3-[4-[(E)-3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]but-2-enoxy]phenyl]propanoic acid

C29H32O5 — CID 22557556

IUPAC2-ethoxy-3-[4-[(E)-3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]but-2-enoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OC/C=C(\C)c2ccc(-c3cccc(C(C)O)c3)cc2)cc1)C(=O)O
InChIInChI=1S/C29H32O5/c1-4-33-28(29(31)32)18-22-8-14-27(15-9-22)34-17-16-20(2)23-10-12-24(13-11-23)26-7-5-6-25(19-26)21(3)30/h5-16,19,21,28,30H,4,17-18H2,1-3H3,(H,31,32)/b20-16+
InChIKeyFPSVFACBOJKQAS-CAPFRKAQSA-N
MW460.57 g/mol
LogP5.92
Rot. Bonds11

About 2-ethoxy-3-[4-[(E)-3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]but-2-enoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[(E)-3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]but-2-enoxy]phenyl]propanoic acid (PubChem CID 22557556) has the molecular formula C29H32O5 and a molecular weight of 460.57 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[(E)-3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]but-2-enoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[(E)-3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]but-2-enoxy]phenyl]propanoic acid
PubChem CID22557556
Molecular FormulaC29H32O5
Molecular Weight460.57 g/mol
Exact Mass460.22
IUPAC Name2-ethoxy-3-[4-[(E)-3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]but-2-enoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OC/C=C(\C)c2ccc(-c3cccc(C(C)O)c3)cc2)cc1)C(=O)O
InChIInChI=1S/C29H32O5/c1-4-33-28(29(31)32)18-22-8-14-27(15-9-22)34-17-16-20(2)23-10-12-24(13-11-23)26-7-5-6-25(19-26)21(3)30/h5-16,19,21,28,30H,4,17-18H2,1-3H3,(H,31,32)/b20-16+
InChIKeyFPSVFACBOJKQAS-CAPFRKAQSA-N
XLogP5.92
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid
CID 10159794
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
2-ethoxy-3-[4-[(E)-3-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid
CID 10117177
ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoate
CID 22557617
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
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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[(E)-3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]but-2-enoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[(E)-3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]but-2-enoxy]phenyl]propanoic acid (CID 22557556) is 2-ethoxy-3-[4-[(E)-3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]but-2-enoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[(E)-3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]but-2-enoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[(E)-3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]but-2-enoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OC/C=C(\C)c2ccc(-c3cccc(C(C)O)c3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[(E)-3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]but-2-enoxy]phenyl]propanoic acid?
The InChIKey is FPSVFACBOJKQAS-CAPFRKAQSA-N. The full InChI is InChI=1S/C29H32O5/c1-4-33-28(29(31)32)18-22-8-14-27(15-9-22)34-17-16-20(2)23-10-12-24(13-11-23)26-7-5-6-25(19-26)21(3)30/h5-16,19,21,28,30H,4,17-18H2,1-3H3,(H,31,32)/b20-16+.
What are the key properties of 2-ethoxy-3-[4-[(E)-3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]but-2-enoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[(E)-3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]but-2-enoxy]phenyl]propanoic acid has a molecular weight of 460.57 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[(E)-3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]but-2-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 22557556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).