2-[2-[(Z)-2-isocyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate

C21H19N3O6 — CID 59917940

IUPAC2-[2-[(Z)-2-isocyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc(C)o1)C(=O)OCCOCCOC(=O)/C(C#N)=C/c1ccc[nH]1
InChIInChI=1S/C21H19N3O6/c1-15-5-6-18(30-15)13-19(23-2)21(26)29-11-9-27-8-10-28-20(25)16(14-22)12-17-4-3-7-24-17/h3-7,12-13,24H,8-11H2,1H3/b16-12+,19-13-
InChIKeyLOQUQGSEWUOHCC-UBSBAQTRSA-N
MW409.40 g/mol
LogP2.89
Rot. Bonds10

About 2-[2-[(Z)-2-isocyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate

2-[2-[(Z)-2-isocyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate (PubChem CID 59917940) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-[2-[(Z)-2-isocyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name2-[2-[(Z)-2-isocyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate
PubChem CID59917940
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name2-[2-[(Z)-2-isocyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc(C)o1)C(=O)OCCOCCOC(=O)/C(C#N)=C/c1ccc[nH]1
InChIInChI=1S/C21H19N3O6/c1-15-5-6-18(30-15)13-19(23-2)21(26)29-11-9-27-8-10-28-20(25)16(14-22)12-17-4-3-7-24-17/h3-7,12-13,24H,8-11H2,1H3/b16-12+,19-13-
InChIKeyLOQUQGSEWUOHCC-UBSBAQTRSA-N
XLogP2.89
TPSA118.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-2-isocyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate?
The IUPAC name of 2-[2-[(Z)-2-isocyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate (CID 59917940) is 2-[2-[(Z)-2-isocyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate.
What is the SMILES notation for 2-[2-[(Z)-2-isocyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate?
The canonical SMILES for 2-[2-[(Z)-2-isocyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate is [C-]#[N+]/C(=C\c1ccc(C)o1)C(=O)OCCOCCOC(=O)/C(C#N)=C/c1ccc[nH]1.
What is the InChIKey of 2-[2-[(Z)-2-isocyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate?
The InChIKey is LOQUQGSEWUOHCC-UBSBAQTRSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-15-5-6-18(30-15)13-19(23-2)21(26)29-11-9-27-8-10-28-20(25)16(14-22)12-17-4-3-7-24-17/h3-7,12-13,24H,8-11H2,1H3/b16-12+,19-13-.
What are the key properties of 2-[2-[(Z)-2-isocyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate?
2-[2-[(Z)-2-isocyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate has a molecular weight of 409.40 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-2-isocyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate is sourced from PubChem (CID 59917940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).