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

C21H19N3O6 — CID 142180971

IUPAC2-[2-[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OCCOCCOC(=O)/C(C#N)=C/c2ccc[nH]2)o1
InChIInChI=1S/C21H19N3O6/c1-15-4-5-19(30-15)12-17(14-23)21(26)29-10-8-27-7-9-28-20(25)16(13-22)11-18-3-2-6-24-18/h2-6,11-12,24H,7-10H2,1H3/b16-11+,17-12+
InChIKeyLOJXTCDMVLAYFT-MAEUFBSDSA-N
MW409.40 g/mol
LogP2.53
Rot. Bonds10

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

2-[2-[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate (PubChem CID 142180971) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-[2-[(E)-2-cyano-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-[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate
PubChem CID142180971
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name2-[2-[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OCCOCCOC(=O)/C(C#N)=C/c2ccc[nH]2)o1
InChIInChI=1S/C21H19N3O6/c1-15-4-5-19(30-15)12-17(14-23)21(26)29-10-8-27-7-9-28-20(25)16(13-22)11-18-3-2-6-24-18/h2-6,11-12,24H,7-10H2,1H3/b16-11+,17-12+
InChIKeyLOJXTCDMVLAYFT-MAEUFBSDSA-N
XLogP2.53
TPSA138.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(E)-2-cyano-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-[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate (CID 142180971) is 2-[2-[(E)-2-cyano-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-[(E)-2-cyano-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-[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate is Cc1ccc(/C=C(\C#N)C(=O)OCCOCCOC(=O)/C(C#N)=C/c2ccc[nH]2)o1.
What is the InChIKey of 2-[2-[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate?
The InChIKey is LOJXTCDMVLAYFT-MAEUFBSDSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-15-4-5-19(30-15)12-17(14-23)21(26)29-10-8-27-7-9-28-20(25)16(13-22)11-18-3-2-6-24-18/h2-6,11-12,24H,7-10H2,1H3/b16-11+,17-12+.
What are the key properties of 2-[2-[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyethoxy]ethyl (E)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoate?
2-[2-[(E)-2-cyano-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 2.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-cyano-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 142180971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).