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

C63H57N9O18 — CID 158332802

IUPAC2-[2-[(Z)-2-isocyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(5-methylfuran-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;2-[2-[(Z)-2-isocyano-3-(1H-pyrrol-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(C)o1.[C-]#[N+]/C(=C\c1ccc(C)o1)C(=O)OCCOCCOC(=O)/C(C#N)=C/c1ccc[nH]1.[C-]#[N+]/C(=C\c1ccc[nH]1)C(=O)OCCOCCOC(=O)/C(C#N)=C/c1ccc[nH]1
InChIInChI=1S/C22H20N2O7.C21H19N3O6.C20H18N4O5/c1-15-4-6-18(30-15)12-17(14-23)21(25)28-10-8-27-9-11-29-22(26)20(24-3)13-19-7-5-16(2)31-19;1-15-5-6-18(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;1-22-18(13-17-5-3-7-24-17)20(26)29-11-9-27-8-10-28-19(25)15(14-21)12-16-4-2-6-23-16/h4-7,12-13H,8-11H2,1-2H3;3-7,12-13,24H,8-11H2,1H3;2-7,12-13,23-24H,8-11H2/b17-12+,20-13-;16-12+,19-13-;15-12+,18-13-
InChIKeyGQFFKLBVULROCL-UAQHIGAFSA-N
MW1228.19 g/mol
LogP8.66
Rot. Bonds30

About 2-[2-[(Z)-2-isocyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(5-methylfuran-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;2-[2-[(Z)-2-isocyano-3-(1H-pyrrol-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-(5-methylfuran-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;2-[2-[(Z)-2-isocyano-3-(1H-pyrrol-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate (PubChem CID 158332802) has the molecular formula C63H57N9O18 and a molecular weight of 1228.19 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-(5-methylfuran-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;2-[2-[(Z)-2-isocyano-3-(1H-pyrrol-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-(5-methylfuran-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;2-[2-[(Z)-2-isocyano-3-(1H-pyrrol-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate
PubChem CID158332802
Molecular FormulaC63H57N9O18
Molecular Weight1228.19 g/mol
Exact Mass1227.38
IUPAC Name2-[2-[(Z)-2-isocyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(5-methylfuran-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;2-[2-[(Z)-2-isocyano-3-(1H-pyrrol-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(C)o1.[C-]#[N+]/C(=C\c1ccc(C)o1)C(=O)OCCOCCOC(=O)/C(C#N)=C/c1ccc[nH]1.[C-]#[N+]/C(=C\c1ccc[nH]1)C(=O)OCCOCCOC(=O)/C(C#N)=C/c1ccc[nH]1
InChIInChI=1S/C22H20N2O7.C21H19N3O6.C20H18N4O5/c1-15-4-6-18(30-15)12-17(14-23)21(25)28-10-8-27-9-11-29-22(26)20(24-3)13-19-7-5-16(2)31-19;1-15-5-6-18(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;1-22-18(13-17-5-3-7-24-17)20(26)29-11-9-27-8-10-28-19(25)15(14-21)12-16-4-2-6-23-16/h4-7,12-13H,8-11H2,1-2H3;3-7,12-13,24H,8-11H2,1H3;2-7,12-13,23-24H,8-11H2/b17-12+,20-13-;16-12+,19-13-;15-12+,18-13-
InChIKeyGQFFKLBVULROCL-UAQHIGAFSA-N
XLogP8.66
TPSA356.73 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001228.19
LogP ≤ 58.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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

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Related Compounds

CID 59917940
CID 59917940
CID 72595603
CID 72595603
CID 142180971
CID 142180971
CID 157263650
CID 157263650
CID 157574887
CID 157574887
CID 158530556
CID 158530556
CID 158581658
CID 158581658
CID 158589618
CID 158589618
CID 159898558
CID 159898558
CID 160485542
CID 160485542
CID 161046973
CID 161046973
CID 161769046
CID 161769046

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-(5-methylfuran-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;2-[2-[(Z)-2-isocyano-3-(1H-pyrrol-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-(5-methylfuran-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;2-[2-[(Z)-2-isocyano-3-(1H-pyrrol-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate (CID 158332802) is 2-[2-[(Z)-2-isocyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(5-methylfuran-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;2-[2-[(Z)-2-isocyano-3-(1H-pyrrol-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-(5-methylfuran-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;2-[2-[(Z)-2-isocyano-3-(1H-pyrrol-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-(5-methylfuran-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;2-[2-[(Z)-2-isocyano-3-(1H-pyrrol-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(C)o1.[C-]#[N+]/C(=C\c1ccc(C)o1)C(=O)OCCOCCOC(=O)/C(C#N)=C/c1ccc[nH]1.[C-]#[N+]/C(=C\c1ccc[nH]1)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-(5-methylfuran-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;2-[2-[(Z)-2-isocyano-3-(1H-pyrrol-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate?
The InChIKey is GQFFKLBVULROCL-UAQHIGAFSA-N. The full InChI is InChI=1S/C22H20N2O7.C21H19N3O6.C20H18N4O5/c1-15-4-6-18(30-15)12-17(14-23)21(25)28-10-8-27-9-11-29-22(26)20(24-3)13-19-7-5-16(2)31-19;1-15-5-6-18(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;1-22-18(13-17-5-3-7-24-17)20(26)29-11-9-27-8-10-28-19(25)15(14-21)12-16-4-2-6-23-16/h4-7,12-13H,8-11H2,1-2H3;3-7,12-13,24H,8-11H2,1H3;2-7,12-13,23-24H,8-11H2/b17-12+,20-13-;16-12+,19-13-;15-12+,18-13-.
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-(5-methylfuran-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;2-[2-[(Z)-2-isocyano-3-(1H-pyrrol-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-(5-methylfuran-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;2-[2-[(Z)-2-isocyano-3-(1H-pyrrol-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate has a molecular weight of 1228.19 g/mol, XLogP of 8.66, 30 rotatable bonds, 3 hydrogen bond donors, and 21 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-(5-methylfuran-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;2-[2-[(Z)-2-isocyano-3-(1H-pyrrol-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate is sourced from PubChem (CID 158332802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).