5-[2-(2-carboxyethyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenoxy]pentanoic acid

C27H34O7 — CID 6438358

IUPAC5-[2-(2-carboxyethyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenoxy]pentanoic acid
SMILESCOc1ccc(/C=C/CCCCOc2cccc(OCCCCC(=O)O)c2CCC(=O)O)cc1
InChIInChI=1S/C27H34O7/c1-32-22-15-13-21(14-16-22)9-4-2-3-6-19-33-24-10-8-11-25(23(24)17-18-27(30)31)34-20-7-5-12-26(28)29/h4,8-11,13-16H,2-3,5-7,12,17-20H2,1H3,(H,28,29)(H,30,31)/b9-4+
InChIKeyJOPSSWGWLCLPPF-RUDMXATFSA-N
MW470.56 g/mol
LogP5.61
Rot. Bonds17

About 5-[2-(2-carboxyethyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenoxy]pentanoic acid

5-[2-(2-carboxyethyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenoxy]pentanoic acid (PubChem CID 6438358) has the molecular formula C27H34O7 and a molecular weight of 470.56 g/mol. Its IUPAC name is 5-[2-(2-carboxyethyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[2-(2-carboxyethyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenoxy]pentanoic acid
PubChem CID6438358
Molecular FormulaC27H34O7
Molecular Weight470.56 g/mol
Exact Mass470.23
IUPAC Name5-[2-(2-carboxyethyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenoxy]pentanoic acid
SMILESCOc1ccc(/C=C/CCCCOc2cccc(OCCCCC(=O)O)c2CCC(=O)O)cc1
InChIInChI=1S/C27H34O7/c1-32-22-15-13-21(14-16-22)9-4-2-3-6-19-33-24-10-8-11-25(23(24)17-18-27(30)31)34-20-7-5-12-26(28)29/h4,8-11,13-16H,2-3,5-7,12,17-20H2,1H3,(H,28,29)(H,30,31)/b9-4+
InChIKeyJOPSSWGWLCLPPF-RUDMXATFSA-N
XLogP5.61
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Sofalcone
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Flavokawain A
CID 5355469
Glycycoumarin
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5,7,4'-Trimethoxyflavone
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Flavokawain B
CID 5356121
Evernic Acid
CID 10829

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-carboxyethyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenoxy]pentanoic acid?
The IUPAC name of 5-[2-(2-carboxyethyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenoxy]pentanoic acid (CID 6438358) is 5-[2-(2-carboxyethyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenoxy]pentanoic acid.
What is the SMILES notation for 5-[2-(2-carboxyethyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenoxy]pentanoic acid?
The canonical SMILES for 5-[2-(2-carboxyethyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenoxy]pentanoic acid is COc1ccc(/C=C/CCCCOc2cccc(OCCCCC(=O)O)c2CCC(=O)O)cc1.
What is the InChIKey of 5-[2-(2-carboxyethyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenoxy]pentanoic acid?
The InChIKey is JOPSSWGWLCLPPF-RUDMXATFSA-N. The full InChI is InChI=1S/C27H34O7/c1-32-22-15-13-21(14-16-22)9-4-2-3-6-19-33-24-10-8-11-25(23(24)17-18-27(30)31)34-20-7-5-12-26(28)29/h4,8-11,13-16H,2-3,5-7,12,17-20H2,1H3,(H,28,29)(H,30,31)/b9-4+.
What are the key properties of 5-[2-(2-carboxyethyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenoxy]pentanoic acid?
5-[2-(2-carboxyethyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenoxy]pentanoic acid has a molecular weight of 470.56 g/mol, XLogP of 5.61, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-carboxyethyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenoxy]pentanoic acid is sourced from PubChem (CID 6438358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).