ethyl (E,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-5-phenylpent-2-enoate

C22H21NO4 — CID 135017924

IUPACethyl (E,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-5-phenylpent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21NO4/c1-3-27-22(26)15(2)13-17(14-16-9-5-4-6-10-16)23-20(24)18-11-7-8-12-19(18)21(23)25/h4-13,17H,3,14H2,1-2H3/b15-13+/t17-/m1/s1
InChIKeySDUHSUQFCWPJRH-LCJXNMAOSA-N
MW363.41 g/mol
LogP3.40
Rot. Bonds6

About ethyl (E,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-5-phenylpent-2-enoate

ethyl (E,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-5-phenylpent-2-enoate (PubChem CID 135017924) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl (E,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-5-phenylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-5-phenylpent-2-enoate
PubChem CID135017924
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Nameethyl (E,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-5-phenylpent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21NO4/c1-3-27-22(26)15(2)13-17(14-16-9-5-4-6-10-16)23-20(24)18-11-7-8-12-19(18)21(23)25/h4-13,17H,3,14H2,1-2H3/b15-13+/t17-/m1/s1
InChIKeySDUHSUQFCWPJRH-LCJXNMAOSA-N
XLogP3.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanal
CID 11572698
ethyl (E,4R)-4-acetamido-2-methyl-5-(4-phenylphenyl)pent-2-enoate
CID 160743085
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
2-ethoxyethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24518121
ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10688098
(2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 4224844
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650
(4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide
CID 101025867
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
[2-[benzyl(ethyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926796

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-5-phenylpent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-5-phenylpent-2-enoate (CID 135017924) is ethyl (E,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-5-phenylpent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-5-phenylpent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-5-phenylpent-2-enoate is CCOC(=O)/C(C)=C/[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl (E,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-5-phenylpent-2-enoate?
The InChIKey is SDUHSUQFCWPJRH-LCJXNMAOSA-N. The full InChI is InChI=1S/C22H21NO4/c1-3-27-22(26)15(2)13-17(14-16-9-5-4-6-10-16)23-20(24)18-11-7-8-12-19(18)21(23)25/h4-13,17H,3,14H2,1-2H3/b15-13+/t17-/m1/s1.
What are the key properties of ethyl (E,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-5-phenylpent-2-enoate?
ethyl (E,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-5-phenylpent-2-enoate has a molecular weight of 363.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-5-phenylpent-2-enoate is sourced from PubChem (CID 135017924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).