methyl (2S)-6,6-dicyano-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-5-phenylhexanoate

C25H23N3O4 — CID 164887807

IUPACmethyl (2S)-6,6-dicyano-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-5-phenylhexanoate
SMILESCOC(=O)C(CC(C)(C)C(c1ccccc1)C(C#N)C#N)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H23N3O4/c1-25(2,21(17(14-26)15-27)16-9-5-4-6-10-16)13-20(24(31)32-3)28-22(29)18-11-7-8-12-19(18)23(28)30/h4-12,17,20-21H,13H2,1-3H3
InChIKeyTZOKTWRQCUSIRR-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.69
Rot. Bonds7

About methyl (2S)-6,6-dicyano-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-5-phenylhexanoate

methyl (2S)-6,6-dicyano-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-5-phenylhexanoate (PubChem CID 164887807) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is methyl (2S)-6,6-dicyano-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-5-phenylhexanoate.

Molecular Properties

Compound Namemethyl (2S)-6,6-dicyano-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-5-phenylhexanoate
PubChem CID164887807
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Namemethyl (2S)-6,6-dicyano-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-5-phenylhexanoate
SMILESCOC(=O)C(CC(C)(C)C(c1ccccc1)C(C#N)C#N)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H23N3O4/c1-25(2,21(17(14-26)15-27)16-9-5-4-6-10-16)13-20(24(31)32-3)28-22(29)18-11-7-8-12-19(18)23(28)30/h4-12,17,20-21H,13H2,1-3H3
InChIKeyTZOKTWRQCUSIRR-UHFFFAOYSA-N
XLogP3.69
TPSA111.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-6,6-dicyano-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-5-phenylhexanoate with MolForge

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Related Compounds

methyl 2-(1,3-dioxoisoindol-2-yl)-3-morpholin-4-ylpropanoate
CID 54490539
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087
methyl 2-amino-3-[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropoxy]propanoate
CID 144998859
dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
CID 7590540
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
CID 101259042
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
2-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentanoic acid
CID 130960815
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate
CID 11876874
2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
CID 154181112
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481
(7,7-dicyano-5,5-dimethyl-6-phenylheptan-2-yl) benzoate
CID 164887798

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6,6-dicyano-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-5-phenylhexanoate?
The IUPAC name of methyl (2S)-6,6-dicyano-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-5-phenylhexanoate (CID 164887807) is methyl (2S)-6,6-dicyano-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-5-phenylhexanoate.
What is the SMILES notation for methyl (2S)-6,6-dicyano-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-5-phenylhexanoate?
The canonical SMILES for methyl (2S)-6,6-dicyano-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-5-phenylhexanoate is COC(=O)C(CC(C)(C)C(c1ccccc1)C(C#N)C#N)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-6,6-dicyano-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-5-phenylhexanoate?
The InChIKey is TZOKTWRQCUSIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-25(2,21(17(14-26)15-27)16-9-5-4-6-10-16)13-20(24(31)32-3)28-22(29)18-11-7-8-12-19(18)23(28)30/h4-12,17,20-21H,13H2,1-3H3.
What are the key properties of methyl (2S)-6,6-dicyano-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-5-phenylhexanoate?
methyl (2S)-6,6-dicyano-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-5-phenylhexanoate has a molecular weight of 429.48 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6,6-dicyano-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-5-phenylhexanoate is sourced from PubChem (CID 164887807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).