(5E)-3,4-bis(ethenyl)hepta-1,3,5-triene;2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid

C33H36F3NO4 — CID 142110828

IUPAC(5E)-3,4-bis(ethenyl)hepta-1,3,5-triene;2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESC=CC(C=C)=C(C=C)/C=C/C.Cc1c(Cc2cccc(OC(C)(C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1C
InChIInChI=1S/C22H22F3NO4.C11H14/c1-13-17(11-14-6-5-7-15(10-14)29-21(2,3)20(27)28)18-12-16(30-22(23,24)25)8-9-19(18)26(13)4;1-5-9-11(8-4)10(6-2)7-3/h5-10,12H,11H2,1-4H3,(H,27,28);5-9H,2-4H2,1H3/b;9-5+
InChIKeyPZMGSGGVGZOGQK-DTDKZNDQSA-N
MW567.65 g/mol
LogP8.64
Rot. Bonds10

About (5E)-3,4-bis(ethenyl)hepta-1,3,5-triene;2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid

(5E)-3,4-bis(ethenyl)hepta-1,3,5-triene;2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 142110828) has the molecular formula C33H36F3NO4 and a molecular weight of 567.65 g/mol. Its IUPAC name is (5E)-3,4-bis(ethenyl)hepta-1,3,5-triene;2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name(5E)-3,4-bis(ethenyl)hepta-1,3,5-triene;2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID142110828
Molecular FormulaC33H36F3NO4
Molecular Weight567.65 g/mol
Exact Mass567.26
IUPAC Name(5E)-3,4-bis(ethenyl)hepta-1,3,5-triene;2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESC=CC(C=C)=C(C=C)/C=C/C.Cc1c(Cc2cccc(OC(C)(C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1C
InChIInChI=1S/C22H22F3NO4.C11H14/c1-13-17(11-14-6-5-7-15(10-14)29-21(2,3)20(27)28)18-12-16(30-22(23,24)25)8-9-19(18)26(13)4;1-5-9-11(8-4)10(6-2)7-3/h5-10,12H,11H2,1-4H3,(H,27,28);5-9H,2-4H2,1H3/b;9-5+
InChIKeyPZMGSGGVGZOGQK-DTDKZNDQSA-N
XLogP8.64
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3,4-bis(ethenyl)hepta-1,3,5-triene;2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of (5E)-3,4-bis(ethenyl)hepta-1,3,5-triene;2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 142110828) is (5E)-3,4-bis(ethenyl)hepta-1,3,5-triene;2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for (5E)-3,4-bis(ethenyl)hepta-1,3,5-triene;2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for (5E)-3,4-bis(ethenyl)hepta-1,3,5-triene;2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is C=CC(C=C)=C(C=C)/C=C/C.Cc1c(Cc2cccc(OC(C)(C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1C.
What is the InChIKey of (5E)-3,4-bis(ethenyl)hepta-1,3,5-triene;2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is PZMGSGGVGZOGQK-DTDKZNDQSA-N. The full InChI is InChI=1S/C22H22F3NO4.C11H14/c1-13-17(11-14-6-5-7-15(10-14)29-21(2,3)20(27)28)18-12-16(30-22(23,24)25)8-9-19(18)26(13)4;1-5-9-11(8-4)10(6-2)7-3/h5-10,12H,11H2,1-4H3,(H,27,28);5-9H,2-4H2,1H3/b;9-5+.
What are the key properties of (5E)-3,4-bis(ethenyl)hepta-1,3,5-triene;2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
(5E)-3,4-bis(ethenyl)hepta-1,3,5-triene;2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 567.65 g/mol, XLogP of 8.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3,4-bis(ethenyl)hepta-1,3,5-triene;2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142110828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).