tert-butyl 6-(1,3-dioxoisoindol-2-yl)-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate

C36H34NO5P — CID 14463002

IUPACtert-butyl 6-(1,3-dioxoisoindol-2-yl)-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate
SMILESCC(C)(C)OC(=O)C(C(=O)CCCN1C(=O)c2ccccc2C1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H34NO5P/c1-36(2,3)42-35(41)32(31(38)24-15-25-37-33(39)29-22-13-14-23-30(29)34(37)40)43(26-16-7-4-8-17-26,27-18-9-5-10-19-27)28-20-11-6-12-21-28/h4-14,16-23H,15,24-25H2,1-3H3
InChIKeyKCZIOQXABJBOLL-UHFFFAOYSA-N
MW591.64 g/mol
LogP5.14
Rot. Bonds9

About tert-butyl 6-(1,3-dioxoisoindol-2-yl)-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate

tert-butyl 6-(1,3-dioxoisoindol-2-yl)-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate (PubChem CID 14463002) has the molecular formula C36H34NO5P and a molecular weight of 591.64 g/mol. Its IUPAC name is tert-butyl 6-(1,3-dioxoisoindol-2-yl)-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate.

Molecular Properties

Compound Nametert-butyl 6-(1,3-dioxoisoindol-2-yl)-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate
PubChem CID14463002
Molecular FormulaC36H34NO5P
Molecular Weight591.64 g/mol
Exact Mass591.22
IUPAC Nametert-butyl 6-(1,3-dioxoisoindol-2-yl)-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate
SMILESCC(C)(C)OC(=O)C(C(=O)CCCN1C(=O)c2ccccc2C1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H34NO5P/c1-36(2,3)42-35(41)32(31(38)24-15-25-37-33(39)29-22-13-14-23-30(29)34(37)40)43(26-16-7-4-8-17-26,27-18-9-5-10-19-27)28-20-11-6-12-21-28/h4-14,16-23H,15,24-25H2,1-3H3
InChIKeyKCZIOQXABJBOLL-UHFFFAOYSA-N
XLogP5.14
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.64
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate
CID 139517006
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
tert-butyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]propanoate
CID 134839808
tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920274
2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione
CID 167549198
tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate
CID 171081497
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134843419
8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid
CID 19828637
bis[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]-oxophosphanium
CID 67892806
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(1,3-dioxoisoindol-2-yl)-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate?
The IUPAC name of tert-butyl 6-(1,3-dioxoisoindol-2-yl)-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate (CID 14463002) is tert-butyl 6-(1,3-dioxoisoindol-2-yl)-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate.
What is the SMILES notation for tert-butyl 6-(1,3-dioxoisoindol-2-yl)-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate?
The canonical SMILES for tert-butyl 6-(1,3-dioxoisoindol-2-yl)-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate is CC(C)(C)OC(=O)C(C(=O)CCCN1C(=O)c2ccccc2C1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 6-(1,3-dioxoisoindol-2-yl)-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate?
The InChIKey is KCZIOQXABJBOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34NO5P/c1-36(2,3)42-35(41)32(31(38)24-15-25-37-33(39)29-22-13-14-23-30(29)34(37)40)43(26-16-7-4-8-17-26,27-18-9-5-10-19-27)28-20-11-6-12-21-28/h4-14,16-23H,15,24-25H2,1-3H3.
What are the key properties of tert-butyl 6-(1,3-dioxoisoindol-2-yl)-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate?
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate has a molecular weight of 591.64 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(1,3-dioxoisoindol-2-yl)-3-oxo-2-(triphenyl-lambda5-phosphanylidene)hexanoate is sourced from PubChem (CID 14463002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).