(E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide

C22H23N3O5 — CID 39974223

IUPAC(E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OCC(=O)N1CCCC1
InChIInChI=1S/C22H23N3O5/c1-28-20-12-16(6-7-19(20)30-15-21(26)25-8-2-3-9-25)11-17(13-23)22(27)24-14-18-5-4-10-29-18/h4-7,10-12H,2-3,8-9,14-15H2,1H3,(H,24,27)/b17-11+
InChIKeyBOCYBQLYMCSXFP-GZTJUZNOSA-N
MW409.44 g/mol
LogP2.51
Rot. Bonds8

About (E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide

(E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide (PubChem CID 39974223) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide
PubChem CID39974223
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OCC(=O)N1CCCC1
InChIInChI=1S/C22H23N3O5/c1-28-20-12-16(6-7-19(20)30-15-21(26)25-8-2-3-9-25)11-17(13-23)22(27)24-14-18-5-4-10-29-18/h4-7,10-12H,2-3,8-9,14-15H2,1H3,(H,24,27)/b17-11+
InChIKeyBOCYBQLYMCSXFP-GZTJUZNOSA-N
XLogP2.51
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.51
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'}

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Related Compounds

2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3976690
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate
CID 17278542
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19182143
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate
CID 19179820
[4-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 4816129
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 17264600
2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile
CID 39973899
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-bromo-2-tert-butylphenoxy)acetate
CID 19180088
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 19184550
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 126199326
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 19185406
2-cyano-N-(furan-2-ylmethyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 4815927

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide (CID 39974223) is (E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OCC(=O)N1CCCC1.
What is the InChIKey of (E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide?
The InChIKey is BOCYBQLYMCSXFP-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-28-20-12-16(6-7-19(20)30-15-21(26)25-8-2-3-9-25)11-17(13-23)22(27)24-14-18-5-4-10-29-18/h4-7,10-12H,2-3,8-9,14-15H2,1H3,(H,24,27)/b17-11+.
What are the key properties of (E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide?
(E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide has a molecular weight of 409.44 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 39974223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).