ethyl 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoate

C18H12N2O5 — CID 727336

IUPACethyl 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1
InChIInChI=1S/C18H12N2O5/c1-2-24-18(23)11(9-19)7-12-4-6-15(25-12)10-3-5-13-14(8-10)17(22)20-16(13)21/h3-8H,2H2,1H3,(H,20,21,22)
InChIKeyQOSDASAKAOGNOK-UHFFFAOYSA-N
MW336.30 g/mol
LogP2.30
Rot. Bonds4

About ethyl 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoate

ethyl 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoate (PubChem CID 727336) has the molecular formula C18H12N2O5 and a molecular weight of 336.30 g/mol. Its IUPAC name is ethyl 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoate
PubChem CID727336
Molecular FormulaC18H12N2O5
Molecular Weight336.30 g/mol
Exact Mass336.07
IUPAC Nameethyl 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1
InChIInChI=1S/C18H12N2O5/c1-2-24-18(23)11(9-19)7-12-4-6-15(25-12)10-3-5-13-14(8-10)17(22)20-16(13)21/h3-8H,2H2,1H3,(H,20,21,22)
InChIKeyQOSDASAKAOGNOK-UHFFFAOYSA-N
XLogP2.30
TPSA109.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 3594860
2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoic acid
CID 2869887
ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 2293752
methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 765167
ethyl (Z)-2-cyano-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enoate
CID 119056487
butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6370746
ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 800286
ethyl (E)-2-cyano-3-[5-(2-methoxy-5-methylphenyl)furan-2-yl]prop-2-enoate
CID 45050938
ethyl (E)-3-[5-[4-(acetylsulfamoyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoate
CID 1273104
ethyl (Z)-3-(5-bromofuran-2-yl)-2-cyanoprop-2-enoate
CID 6298020
ethyl (E)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 874008

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoate (CID 727336) is ethyl 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoate is CCOC(=O)C(C#N)=Cc1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1.
What is the InChIKey of ethyl 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoate?
The InChIKey is QOSDASAKAOGNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O5/c1-2-24-18(23)11(9-19)7-12-4-6-15(25-12)10-3-5-13-14(8-10)17(22)20-16(13)21/h3-8H,2H2,1H3,(H,20,21,22).
What are the key properties of ethyl 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoate?
ethyl 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoate has a molecular weight of 336.30 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoate is sourced from PubChem (CID 727336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).