2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid

C26H32O8 — CID 91044572

IUPAC2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid
SMILESCCOC(=O)C(O)Cc1ccc(OCC=CCOc2ccc(CC(OCC)C(=O)O)cc2)cc1
InChIInChI=1S/C26H32O8/c1-3-31-24(25(28)29)18-20-9-13-22(14-10-20)34-16-6-5-15-33-21-11-7-19(8-12-21)17-23(27)26(30)32-4-2/h5-14,23-24,27H,3-4,15-18H2,1-2H3,(H,28,29)
InChIKeyQOPDGTINCCJBDJ-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.20
Rot. Bonds15

About 2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid (PubChem CID 91044572) has the molecular formula C26H32O8 and a molecular weight of 472.53 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid
PubChem CID91044572
Molecular FormulaC26H32O8
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Name2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid
SMILESCCOC(=O)C(O)Cc1ccc(OCC=CCOc2ccc(CC(OCC)C(=O)O)cc2)cc1
InChIInChI=1S/C26H32O8/c1-3-31-24(25(28)29)18-20-9-13-22(14-10-20)34-16-6-5-15-33-21-11-7-19(8-12-21)17-23(27)26(30)32-4-2/h5-14,23-24,27H,3-4,15-18H2,1-2H3,(H,28,29)
InChIKeyQOPDGTINCCJBDJ-UHFFFAOYSA-N
XLogP3.20
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate
CID 87841499
3-[4-[(E)-5-[3-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 21102408
3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 23445848
3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
CID 70033606
3-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 76723954
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
3-[4-[(Z)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 59064582
3-[4-[(E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 18522371
(2S)-3-[4-[(Z)-5-(3,5-dimethoxyphenyl)pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 87842963
(2S)-2-ethoxy-3-[4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]propanoic acid
CID 91039422
(2S)-3-[4-[(E)-3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 16747684
3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 22270320

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid (CID 91044572) is 2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid is CCOC(=O)C(O)Cc1ccc(OCC=CCOc2ccc(CC(OCC)C(=O)O)cc2)cc1.
What is the InChIKey of 2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid?
The InChIKey is QOPDGTINCCJBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O8/c1-3-31-24(25(28)29)18-20-9-13-22(14-10-20)34-16-6-5-15-33-21-11-7-19(8-12-21)17-23(27)26(30)32-4-2/h5-14,23-24,27H,3-4,15-18H2,1-2H3,(H,28,29).
What are the key properties of 2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid has a molecular weight of 472.53 g/mol, XLogP of 3.20, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 91044572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).