3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]propanoic acid

C25H29NO7S — CID 19911630

IUPAC3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]propanoic acid
SMILESCOc1ccc(/C=C/CCCCOc2ccc(N3C(=O)CCS3(=O)=O)cc2CCC(=O)O)cc1
InChIInChI=1S/C25H29NO7S/c1-32-22-11-7-19(8-12-22)6-4-2-3-5-16-33-23-13-10-21(18-20(23)9-14-25(28)29)26-24(27)15-17-34(26,30)31/h4,6-8,10-13,18H,2-3,5,9,14-17H2,1H3,(H,28,29)/b6-4+
InChIKeyDMPCMUPRFJTZPP-GQCTYLIASA-N
MW487.57 g/mol
LogP4.04
Rot. Bonds12

About 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]propanoic acid

3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]propanoic acid (PubChem CID 19911630) has the molecular formula C25H29NO7S and a molecular weight of 487.57 g/mol. Its IUPAC name is 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]propanoic acid
PubChem CID19911630
Molecular FormulaC25H29NO7S
Molecular Weight487.57 g/mol
Exact Mass487.17
IUPAC Name3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]propanoic acid
SMILESCOc1ccc(/C=C/CCCCOc2ccc(N3C(=O)CCS3(=O)=O)cc2CCC(=O)O)cc1
InChIInChI=1S/C25H29NO7S/c1-32-22-11-7-19(8-12-22)6-4-2-3-5-16-33-23-13-10-21(18-20(23)9-14-25(28)29)26-24(27)15-17-34(26,30)31/h4,6-8,10-13,18H,2-3,5,9,14-17H2,1H3,(H,28,29)/b6-4+
InChIKeyDMPCMUPRFJTZPP-GQCTYLIASA-N
XLogP4.04
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]propanoic acid (CID 19911630) is 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]propanoic acid is COc1ccc(/C=C/CCCCOc2ccc(N3C(=O)CCS3(=O)=O)cc2CCC(=O)O)cc1.
What is the InChIKey of 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]propanoic acid?
The InChIKey is DMPCMUPRFJTZPP-GQCTYLIASA-N. The full InChI is InChI=1S/C25H29NO7S/c1-32-22-11-7-19(8-12-22)6-4-2-3-5-16-33-23-13-10-21(18-20(23)9-14-25(28)29)26-24(27)15-17-34(26,30)31/h4,6-8,10-13,18H,2-3,5,9,14-17H2,1H3,(H,28,29)/b6-4+.
What are the key properties of 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]propanoic acid?
3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]propanoic acid has a molecular weight of 487.57 g/mol, XLogP of 4.04, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 19911630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).