ethyl (E)-2-cyano-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoate

C18H20N2O4 — CID 166403515

IUPACethyl (E)-2-cyano-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccccc1OCC(=O)N1CCCC1
InChIInChI=1S/C18H20N2O4/c1-2-23-18(22)15(12-19)11-14-7-3-4-8-16(14)24-13-17(21)20-9-5-6-10-20/h3-4,7-8,11H,2,5-6,9-10,13H2,1H3/b15-11+
InChIKeyHIJVNRZVXBBPHK-RVDMUPIBSA-N
MW328.37 g/mol
LogP2.16
Rot. Bonds6

About ethyl (E)-2-cyano-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoate (PubChem CID 166403515) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoate
PubChem CID166403515
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Nameethyl (E)-2-cyano-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccccc1OCC(=O)N1CCCC1
InChIInChI=1S/C18H20N2O4/c1-2-23-18(22)15(12-19)11-14-7-3-4-8-16(14)24-13-17(21)20-9-5-6-10-20/h3-4,7-8,11H,2,5-6,9-10,13H2,1H3/b15-11+
InChIKeyHIJVNRZVXBBPHK-RVDMUPIBSA-N
XLogP2.16
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6209414
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
propyl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 139578130
2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 4992160
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
[2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581624
propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 3388986
propan-2-yl (Z)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 23007455
2-(2-propoxyphenoxy)-1-pyrrolidin-1-ylethanone
CID 112788345
ethyl 2-[2-[(Z)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate
CID 11947703

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoate (CID 166403515) is ethyl (E)-2-cyano-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccccc1OCC(=O)N1CCCC1.
What is the InChIKey of ethyl (E)-2-cyano-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoate?
The InChIKey is HIJVNRZVXBBPHK-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-2-23-18(22)15(12-19)11-14-7-3-4-8-16(14)24-13-17(21)20-9-5-6-10-20/h3-4,7-8,11H,2,5-6,9-10,13H2,1H3/b15-11+.
What are the key properties of ethyl (E)-2-cyano-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoate has a molecular weight of 328.37 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 166403515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).