ethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate

C48H44N4O12 — CID 139094769

IUPACethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate
SMILESCCOC(=O)/C=C1\NC(=O)c2ccccc21.CCOC(=O)/C=C1\NC(=O)c2ccccc21.CCOC(=O)/C=C1\NC(=O)c2ccccc21.CCOC(=O)/C=C1\NC(=O)c2ccccc21
InChIInChI=1S/4C12H11NO3/c4*1-2-16-11(14)7-10-8-5-3-4-6-9(8)12(15)13-10/h4*3-7H,2H2,1H3,(H,13,15)/b4*10-7-
InChIKeyNBNGTESMDJTIKR-SRFBZEQJSA-N
MW868.90 g/mol
LogP5.34
Rot. Bonds8

About ethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate

ethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate (PubChem CID 139094769) has the molecular formula C48H44N4O12 and a molecular weight of 868.90 g/mol. Its IUPAC name is ethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate
PubChem CID139094769
Molecular FormulaC48H44N4O12
Molecular Weight868.90 g/mol
Exact Mass868.30
IUPAC Nameethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate
SMILESCCOC(=O)/C=C1\NC(=O)c2ccccc21.CCOC(=O)/C=C1\NC(=O)c2ccccc21.CCOC(=O)/C=C1\NC(=O)c2ccccc21.CCOC(=O)/C=C1\NC(=O)c2ccccc21
InChIInChI=1S/4C12H11NO3/c4*1-2-16-11(14)7-10-8-5-3-4-6-9(8)12(15)13-10/h4*3-7H,2H2,1H3,(H,13,15)/b4*10-7-
InChIKeyNBNGTESMDJTIKR-SRFBZEQJSA-N
XLogP5.34
TPSA221.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.90
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)pyrrol-2-ylidene]acetate
CID 101467249
butyl (2Z)-2-(1-oxobenzo[e]isoindol-3-ylidene)acetate
CID 102366773
(3E)-3-ethylideneisoindol-1-one
CID 21496701
ethyl (2E)-2-(5-oxo-6H-thieno[2,3-b]pyrrol-4-ylidene)acetate
CID 10977069
anthracene-9,10-dione;ethyl prop-2-enoate
CID 70637632
ethyl (2Z)-2-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)acetate
CID 12748855
ethyl 3-(1,3-dioxoisoindol-5-yl)prop-2-enoate
CID 169480926
ethyl (2Z)-2-(2,3-dihydroinden-1-ylidene)acetate
CID 23288817
ethyl 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate
CID 19261490
ethyl (2E)-2-(4H-thieno[3,2-c][1]benzothiepin-10-ylidene)acetate
CID 10425023
ethyl (2Z)-2-(4-decyl-3-oxo-1H-quinoxalin-2-ylidene)acetate
CID 139052119
ethyl (2Z)-2-(5H-tetrazolo[1,5-a]quinoxalin-4-ylidene)acetate
CID 5467017

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate (CID 139094769) is ethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate is CCOC(=O)/C=C1\NC(=O)c2ccccc21.CCOC(=O)/C=C1\NC(=O)c2ccccc21.CCOC(=O)/C=C1\NC(=O)c2ccccc21.CCOC(=O)/C=C1\NC(=O)c2ccccc21.
What is the InChIKey of ethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate?
The InChIKey is NBNGTESMDJTIKR-SRFBZEQJSA-N. The full InChI is InChI=1S/4C12H11NO3/c4*1-2-16-11(14)7-10-8-5-3-4-6-9(8)12(15)13-10/h4*3-7H,2H2,1H3,(H,13,15)/b4*10-7-.
What are the key properties of ethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate?
ethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate has a molecular weight of 868.90 g/mol, XLogP of 5.34, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate is sourced from PubChem (CID 139094769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).