2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid;(2E,4E,6Z)-5-methoxynona-2,4,6-trien-1-ol

C31H36F3NO6 — CID 142110872

IUPAC2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid;(2E,4E,6Z)-5-methoxynona-2,4,6-trien-1-ol
SMILESCC/C=C\C(=C/C=C/CO)OC.Cc1c(Cc2cccc(OC(C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1C
InChIInChI=1S/C21H20F3NO4.C10H16O2/c1-12-17(10-14-5-4-6-15(9-14)28-13(2)20(26)27)18-11-16(29-21(22,23)24)7-8-19(18)25(12)3;1-3-4-7-10(12-2)8-5-6-9-11/h4-9,11,13H,10H2,1-3H3,(H,26,27);4-8,11H,3,9H2,1-2H3/b;6-5+,7-4-,10-8+
InChIKeyRNYAHNJYCJALDX-KRTRXZKQSA-N
MW575.62 g/mol
LogP6.86
Rot. Bonds11

About 2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid;(2E,4E,6Z)-5-methoxynona-2,4,6-trien-1-ol

2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid;(2E,4E,6Z)-5-methoxynona-2,4,6-trien-1-ol (PubChem CID 142110872) has the molecular formula C31H36F3NO6 and a molecular weight of 575.62 g/mol. Its IUPAC name is 2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid;(2E,4E,6Z)-5-methoxynona-2,4,6-trien-1-ol.

Molecular Properties

Compound Name2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid;(2E,4E,6Z)-5-methoxynona-2,4,6-trien-1-ol
PubChem CID142110872
Molecular FormulaC31H36F3NO6
Molecular Weight575.62 g/mol
Exact Mass575.25
IUPAC Name2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid;(2E,4E,6Z)-5-methoxynona-2,4,6-trien-1-ol
SMILESCC/C=C\C(=C/C=C/CO)OC.Cc1c(Cc2cccc(OC(C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1C
InChIInChI=1S/C21H20F3NO4.C10H16O2/c1-12-17(10-14-5-4-6-15(9-14)28-13(2)20(26)27)18-11-16(29-21(22,23)24)7-8-19(18)25(12)3;1-3-4-7-10(12-2)8-5-6-9-11/h4-9,11,13H,10H2,1-3H3,(H,26,27);4-8,11H,3,9H2,1-2H3/b;6-5+,7-4-,10-8+
InChIKeyRNYAHNJYCJALDX-KRTRXZKQSA-N
XLogP6.86
TPSA90.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid;(2E,4E,6Z)-5-methoxynona-2,4,6-trien-1-ol?
The IUPAC name of 2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid;(2E,4E,6Z)-5-methoxynona-2,4,6-trien-1-ol (CID 142110872) is 2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid;(2E,4E,6Z)-5-methoxynona-2,4,6-trien-1-ol.
What is the SMILES notation for 2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid;(2E,4E,6Z)-5-methoxynona-2,4,6-trien-1-ol?
The canonical SMILES for 2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid;(2E,4E,6Z)-5-methoxynona-2,4,6-trien-1-ol is CC/C=C\C(=C/C=C/CO)OC.Cc1c(Cc2cccc(OC(C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1C.
What is the InChIKey of 2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid;(2E,4E,6Z)-5-methoxynona-2,4,6-trien-1-ol?
The InChIKey is RNYAHNJYCJALDX-KRTRXZKQSA-N. The full InChI is InChI=1S/C21H20F3NO4.C10H16O2/c1-12-17(10-14-5-4-6-15(9-14)28-13(2)20(26)27)18-11-16(29-21(22,23)24)7-8-19(18)25(12)3;1-3-4-7-10(12-2)8-5-6-9-11/h4-9,11,13H,10H2,1-3H3,(H,26,27);4-8,11H,3,9H2,1-2H3/b;6-5+,7-4-,10-8+.
What are the key properties of 2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid;(2E,4E,6Z)-5-methoxynona-2,4,6-trien-1-ol?
2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid;(2E,4E,6Z)-5-methoxynona-2,4,6-trien-1-ol has a molecular weight of 575.62 g/mol, XLogP of 6.86, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid;(2E,4E,6Z)-5-methoxynona-2,4,6-trien-1-ol is sourced from PubChem (CID 142110872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).