(E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(trifluoromethylsulfonylamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid

C31H35F3N2O6S2 — CID 14977927

IUPAC(E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(trifluoromethylsulfonylamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(CSc3cccc(NS(=O)(=O)C(F)(F)F)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C31H35F3N2O6S2/c1-41-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-42-29-18-14-25(35-28(29)17-19-30(37)38)22-43-27-11-8-10-24(21-27)36-44(39,40)31(32,33)34/h8,10-19,21,36H,2-7,9,20,22H2,1H3,(H,37,38)/b19-17+
InChIKeyLSKLXRDETNUYTD-HTXNQAPBSA-N
MW652.76 g/mol
LogP7.70
Rot. Bonds18

About (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(trifluoromethylsulfonylamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid

(E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(trifluoromethylsulfonylamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid (PubChem CID 14977927) has the molecular formula C31H35F3N2O6S2 and a molecular weight of 652.76 g/mol. Its IUPAC name is (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(trifluoromethylsulfonylamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(trifluoromethylsulfonylamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
PubChem CID14977927
Molecular FormulaC31H35F3N2O6S2
Molecular Weight652.76 g/mol
Exact Mass652.19
IUPAC Name(E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(trifluoromethylsulfonylamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(CSc3cccc(NS(=O)(=O)C(F)(F)F)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C31H35F3N2O6S2/c1-41-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-42-29-18-14-25(35-28(29)17-19-30(37)38)22-43-27-11-8-10-24(21-27)36-44(39,40)31(32,33)34/h8,10-19,21,36H,2-7,9,20,22H2,1H3,(H,37,38)/b19-17+
InChIKeyLSKLXRDETNUYTD-HTXNQAPBSA-N
XLogP7.70
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(trifluoromethylsulfonylamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(trifluoromethylsulfonylamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid (CID 14977927) is (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(trifluoromethylsulfonylamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(trifluoromethylsulfonylamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(trifluoromethylsulfonylamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid is COc1ccc(CCCCCCCCOc2ccc(CSc3cccc(NS(=O)(=O)C(F)(F)F)c3)nc2/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(trifluoromethylsulfonylamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is LSKLXRDETNUYTD-HTXNQAPBSA-N. The full InChI is InChI=1S/C31H35F3N2O6S2/c1-41-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-42-29-18-14-25(35-28(29)17-19-30(37)38)22-43-27-11-8-10-24(21-27)36-44(39,40)31(32,33)34/h8,10-19,21,36H,2-7,9,20,22H2,1H3,(H,37,38)/b19-17+.
What are the key properties of (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(trifluoromethylsulfonylamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(trifluoromethylsulfonylamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 652.76 g/mol, XLogP of 7.70, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(trifluoromethylsulfonylamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 14977927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).