ethyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate

C19H16N2O5 — CID 135535421

IUPACethyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)/C(C1=N/C(=N\C(=O)c2ccco2)c2ccccc21)=C(\C)O
InChIInChI=1S/C19H16N2O5/c1-3-25-19(24)15(11(2)22)16-12-7-4-5-8-13(12)17(20-16)21-18(23)14-9-6-10-26-14/h4-10,22H,3H2,1-2H3/b15-11+,21-17-
InChIKeyKMCMMXZTWRVFNQ-QTZLTJLFSA-N
MW352.35 g/mol
LogP3.06
Rot. Bonds4

About ethyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate

ethyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate (PubChem CID 135535421) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is ethyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate
PubChem CID135535421
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Nameethyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)/C(C1=N/C(=N\C(=O)c2ccco2)c2ccccc21)=C(\C)O
InChIInChI=1S/C19H16N2O5/c1-3-25-19(24)15(11(2)22)16-12-7-4-5-8-13(12)17(20-16)21-18(23)14-9-6-10-26-14/h4-10,22H,3H2,1-2H3/b15-11+,21-17-
InChIKeyKMCMMXZTWRVFNQ-QTZLTJLFSA-N
XLogP3.06
TPSA101.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate
CID 135417016
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate
CID 10863134
ethyl 3-[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]indole-1-carboxylate
CID 54688340
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
ethyl (Z)-2-cyano-3-(furan-2-carbonylamino)prop-2-enoate
CID 2942084
ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate
CID 3804703
ethyl 3-(furan-2-yl)-3-oxopropanoate
CID 2759240
diethyl 2-amino-2-(furan-2-carbonyl)propanedioate
CID 174833860
ethyl (Z)-3-hydroxy-2,4-diphenylbut-2-enoate
CID 134119528
ethyl (E)-3-(2-carbamothioylhydrazinyl)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 134934650
ethyl 2-(furan-2-carbonyl)-3-oxobutanoate
CID 2759235

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate (CID 135535421) is ethyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate is CCOC(=O)/C(C1=N/C(=N\C(=O)c2ccco2)c2ccccc21)=C(\C)O.
What is the InChIKey of ethyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate?
The InChIKey is KMCMMXZTWRVFNQ-QTZLTJLFSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-3-25-19(24)15(11(2)22)16-12-7-4-5-8-13(12)17(20-16)21-18(23)14-9-6-10-26-14/h4-10,22H,3H2,1-2H3/b15-11+,21-17-.
What are the key properties of ethyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate?
ethyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate has a molecular weight of 352.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[3-(furan-2-carbonylimino)isoindol-1-yl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135535421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).