3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid

C30H29F3N2O6S — CID 19957469

IUPAC3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid
SMILESCOc1ccc(/C=C/CCCCOc2ccc(C#Cc3cccc(NS(=O)(=O)C(F)(F)F)c3)nc2CCC(=O)O)cc1
InChIInChI=1S/C30H29F3N2O6S/c1-40-26-15-11-22(12-16-26)7-4-2-3-5-20-41-28-18-14-24(34-27(28)17-19-29(36)37)13-10-23-8-6-9-25(21-23)35-42(38,39)30(31,32)33/h4,6-9,11-12,14-16,18,21,35H,2-3,5,17,19-20H2,1H3,(H,36,37)/b7-4+
InChIKeyPYHTXEVCFFVIDL-QPJJXVBHSA-N
MW602.63 g/mol
LogP6.03
Rot. Bonds13

About 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid

3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid (PubChem CID 19957469) has the molecular formula C30H29F3N2O6S and a molecular weight of 602.63 g/mol. Its IUPAC name is 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid
PubChem CID19957469
Molecular FormulaC30H29F3N2O6S
Molecular Weight602.63 g/mol
Exact Mass602.17
IUPAC Name3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid
SMILESCOc1ccc(/C=C/CCCCOc2ccc(C#Cc3cccc(NS(=O)(=O)C(F)(F)F)c3)nc2CCC(=O)O)cc1
InChIInChI=1S/C30H29F3N2O6S/c1-40-26-15-11-22(12-16-26)7-4-2-3-5-20-41-28-18-14-24(34-27(28)17-19-29(36)37)13-10-23-8-6-9-25(21-23)35-42(38,39)30(31,32)33/h4,6-9,11-12,14-16,18,21,35H,2-3,5,17,19-20H2,1H3,(H,36,37)/b7-4+
InChIKeyPYHTXEVCFFVIDL-QPJJXVBHSA-N
XLogP6.03
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.63
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid (CID 19957469) is 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid is COc1ccc(/C=C/CCCCOc2ccc(C#Cc3cccc(NS(=O)(=O)C(F)(F)F)c3)nc2CCC(=O)O)cc1.
What is the InChIKey of 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid?
The InChIKey is PYHTXEVCFFVIDL-QPJJXVBHSA-N. The full InChI is InChI=1S/C30H29F3N2O6S/c1-40-26-15-11-22(12-16-26)7-4-2-3-5-20-41-28-18-14-24(34-27(28)17-19-29(36)37)13-10-23-8-6-9-25(21-23)35-42(38,39)30(31,32)33/h4,6-9,11-12,14-16,18,21,35H,2-3,5,17,19-20H2,1H3,(H,36,37)/b7-4+.
What are the key properties of 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid?
3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid has a molecular weight of 602.63 g/mol, XLogP of 6.03, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 19957469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).