ethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-isocyanatophenyl)propanoate

C20H16N2O5 — CID 169354571

IUPACethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-isocyanatophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(N=C=O)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H16N2O5/c1-2-27-20(26)17(11-13-7-9-14(10-8-13)21-12-23)22-18(24)15-5-3-4-6-16(15)19(22)25/h3-10,17H,2,11H2,1H3
InChIKeyHITDWCUOAMHKPC-UHFFFAOYSA-N
MW364.36 g/mol
LogP2.42
Rot. Bonds6

About ethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-isocyanatophenyl)propanoate

ethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-isocyanatophenyl)propanoate (PubChem CID 169354571) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is ethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-isocyanatophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-isocyanatophenyl)propanoate
PubChem CID169354571
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Nameethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-isocyanatophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(N=C=O)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H16N2O5/c1-2-27-20(26)17(11-13-7-9-14(10-8-13)21-12-23)22-18(24)15-5-3-4-6-16(15)19(22)25/h3-10,17H,2,11H2,1H3
InChIKeyHITDWCUOAMHKPC-UHFFFAOYSA-N
XLogP2.42
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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
ethyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 169368158
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-ylpropanoate
CID 101149454
2-ethoxyethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24518121
ethyl (2S)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1100533
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 8926973
(2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 4224844
ethyl 3-[4-[(2-acetamido-3-phenylprop-2-enoyl)amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3112994

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-isocyanatophenyl)propanoate?
The IUPAC name of ethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-isocyanatophenyl)propanoate (CID 169354571) is ethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-isocyanatophenyl)propanoate.
What is the SMILES notation for ethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-isocyanatophenyl)propanoate?
The canonical SMILES for ethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-isocyanatophenyl)propanoate is CCOC(=O)C(Cc1ccc(N=C=O)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-isocyanatophenyl)propanoate?
The InChIKey is HITDWCUOAMHKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5/c1-2-27-20(26)17(11-13-7-9-14(10-8-13)21-12-23)22-18(24)15-5-3-4-6-16(15)19(22)25/h3-10,17H,2,11H2,1H3.
What are the key properties of ethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-isocyanatophenyl)propanoate?
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-isocyanatophenyl)propanoate has a molecular weight of 364.36 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-isocyanatophenyl)propanoate is sourced from PubChem (CID 169354571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).