3-[4-[1-[4-(3-acetylphenyl)phenyl]but-2-en-2-yloxy]phenyl]-2-ethoxypropanoic acid

C29H30O5 — CID 91255501

IUPAC3-[4-[1-[4-(3-acetylphenyl)phenyl]but-2-en-2-yloxy]phenyl]-2-ethoxypropanoic acid
SMILESCC=C(Cc1ccc(-c2cccc(C(C)=O)c2)cc1)Oc1ccc(CC(OCC)C(=O)O)cc1
InChIInChI=1S/C29H30O5/c1-4-26(34-27-15-11-22(12-16-27)18-28(29(31)32)33-5-2)17-21-9-13-23(14-10-21)25-8-6-7-24(19-25)20(3)30/h4,6-16,19,28H,5,17-18H2,1-3H3,(H,31,32)
InChIKeyMLMIJMPLHWWINQ-UHFFFAOYSA-N
MW458.55 g/mol
LogP6.11
Rot. Bonds11

About 3-[4-[1-[4-(3-acetylphenyl)phenyl]but-2-en-2-yloxy]phenyl]-2-ethoxypropanoic acid

3-[4-[1-[4-(3-acetylphenyl)phenyl]but-2-en-2-yloxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 91255501) has the molecular formula C29H30O5 and a molecular weight of 458.55 g/mol. Its IUPAC name is 3-[4-[1-[4-(3-acetylphenyl)phenyl]but-2-en-2-yloxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[1-[4-(3-acetylphenyl)phenyl]but-2-en-2-yloxy]phenyl]-2-ethoxypropanoic acid
PubChem CID91255501
Molecular FormulaC29H30O5
Molecular Weight458.55 g/mol
Exact Mass458.21
IUPAC Name3-[4-[1-[4-(3-acetylphenyl)phenyl]but-2-en-2-yloxy]phenyl]-2-ethoxypropanoic acid
SMILESCC=C(Cc1ccc(-c2cccc(C(C)=O)c2)cc1)Oc1ccc(CC(OCC)C(=O)O)cc1
InChIInChI=1S/C29H30O5/c1-4-26(34-27-15-11-22(12-16-27)18-28(29(31)32)33-5-2)17-21-9-13-23(14-10-21)25-8-6-7-24(19-25)20(3)30/h4,6-16,19,28H,5,17-18H2,1-3H3,(H,31,32)
InChIKeyMLMIJMPLHWWINQ-UHFFFAOYSA-N
XLogP6.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid
CID 10159794
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-[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
(2R)-3-[4-(3-acetylphenyl)phenyl]-2-aminopropanoic acid;hydrochloride
CID 71685854
3-[4-[[5-(4-acetylphenyl)-3-methylthiophen-2-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 68558572
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
2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid
CID 25115788
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
CID 18443601
2-ethoxy-3-phenylpropanoic acid
CID 54403311

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[4-(3-acetylphenyl)phenyl]but-2-en-2-yloxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[1-[4-(3-acetylphenyl)phenyl]but-2-en-2-yloxy]phenyl]-2-ethoxypropanoic acid (CID 91255501) is 3-[4-[1-[4-(3-acetylphenyl)phenyl]but-2-en-2-yloxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[1-[4-(3-acetylphenyl)phenyl]but-2-en-2-yloxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[1-[4-(3-acetylphenyl)phenyl]but-2-en-2-yloxy]phenyl]-2-ethoxypropanoic acid is CC=C(Cc1ccc(-c2cccc(C(C)=O)c2)cc1)Oc1ccc(CC(OCC)C(=O)O)cc1.
What is the InChIKey of 3-[4-[1-[4-(3-acetylphenyl)phenyl]but-2-en-2-yloxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is MLMIJMPLHWWINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O5/c1-4-26(34-27-15-11-22(12-16-27)18-28(29(31)32)33-5-2)17-21-9-13-23(14-10-21)25-8-6-7-24(19-25)20(3)30/h4,6-16,19,28H,5,17-18H2,1-3H3,(H,31,32).
What are the key properties of 3-[4-[1-[4-(3-acetylphenyl)phenyl]but-2-en-2-yloxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[1-[4-(3-acetylphenyl)phenyl]but-2-en-2-yloxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 458.55 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[4-(3-acetylphenyl)phenyl]but-2-en-2-yloxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 91255501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).