tert-butyl 5-[(2Z,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-5-yl]-1,3-dihydroisoindole-2-carboxylate

C23H28F3NO2 — CID 146286937

IUPACtert-butyl 5-[(2Z,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-5-yl]-1,3-dihydroisoindole-2-carboxylate
SMILESC/C=C\C=C(C(=C/CC)/C(F)(F)F)\c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H28F3NO2/c1-6-8-10-19(20(9-7-2)23(24,25)26)16-11-12-17-14-27(15-18(17)13-16)21(28)29-22(3,4)5/h6,8-13H,7,14-15H2,1-5H3/b8-6-,19-10-,20-9-
InChIKeyOIJNJDXZENKTDM-NVSNEALQSA-N
MW407.48 g/mol
LogP6.80
Rot. Bonds4

About tert-butyl 5-[(2Z,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-5-yl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[(2Z,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-5-yl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 146286937) has the molecular formula C23H28F3NO2 and a molecular weight of 407.48 g/mol. Its IUPAC name is tert-butyl 5-[(2Z,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-5-yl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2Z,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-5-yl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID146286937
Molecular FormulaC23H28F3NO2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Nametert-butyl 5-[(2Z,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-5-yl]-1,3-dihydroisoindole-2-carboxylate
SMILESC/C=C\C=C(C(=C/CC)/C(F)(F)F)\c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H28F3NO2/c1-6-8-10-19(20(9-7-2)23(24,25)26)16-11-12-17-14-27(15-18(17)13-16)21(28)29-22(3,4)5/h6,8-13H,7,14-15H2,1-5H3/b8-6-,19-10-,20-9-
InChIKeyOIJNJDXZENKTDM-NVSNEALQSA-N
XLogP6.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079
tert-butyl 5-(N'-hydroxycarbamimidoyl)-1,3-dihydroisoindole-2-carboxylate
CID 86661808
tert-butyl 5-[3-(dimethylamino)prop-2-enoyl]-1,3-dihydroisoindole-2-carboxylate
CID 175476824
tert-butyl 5-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 59536542
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
tert-butyl 5-[formyl(methyl)amino]-1,3-dihydroisoindole-2-carboxylate;methoxymethane
CID 177238690
tert-butyl 6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 163817292
tert-butyl 7-(methylcarbamoyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 131866233
tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate
CID 24766823

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2Z,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-5-yl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[(2Z,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-5-yl]-1,3-dihydroisoindole-2-carboxylate (CID 146286937) is tert-butyl 5-[(2Z,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-5-yl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2Z,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-5-yl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(2Z,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-5-yl]-1,3-dihydroisoindole-2-carboxylate is C/C=C\C=C(C(=C/CC)/C(F)(F)F)\c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-[(2Z,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-5-yl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is OIJNJDXZENKTDM-NVSNEALQSA-N. The full InChI is InChI=1S/C23H28F3NO2/c1-6-8-10-19(20(9-7-2)23(24,25)26)16-11-12-17-14-27(15-18(17)13-16)21(28)29-22(3,4)5/h6,8-13H,7,14-15H2,1-5H3/b8-6-,19-10-,20-9-.
What are the key properties of tert-butyl 5-[(2Z,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-5-yl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-[(2Z,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-5-yl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 407.48 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2Z,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-5-yl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 146286937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).