2-methoxyethyl (E)-2-cyano-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate

C19H24N2O5 — CID 126113718

IUPAC2-methoxyethyl (E)-2-cyano-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C/c1cc(OC)c(N2CCCC2)cc1OC
InChIInChI=1S/C19H24N2O5/c1-23-8-9-26-19(22)15(13-20)10-14-11-18(25-3)16(12-17(14)24-2)21-6-4-5-7-21/h10-12H,4-9H2,1-3H3/b15-10+
InChIKeyRNSVFQOXMOEYGS-XNTDXEJSSA-N
MW360.41 g/mol
LogP2.40
Rot. Bonds8

About 2-methoxyethyl (E)-2-cyano-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate

2-methoxyethyl (E)-2-cyano-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate (PubChem CID 126113718) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-methoxyethyl (E)-2-cyano-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl (E)-2-cyano-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate
PubChem CID126113718
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name2-methoxyethyl (E)-2-cyano-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C/c1cc(OC)c(N2CCCC2)cc1OC
InChIInChI=1S/C19H24N2O5/c1-23-8-9-26-19(22)15(13-20)10-14-11-18(25-3)16(12-17(14)24-2)21-6-4-5-7-21/h10-12H,4-9H2,1-3H3/b15-10+
InChIKeyRNSVFQOXMOEYGS-XNTDXEJSSA-N
XLogP2.40
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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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Related Compounds

butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 9447247
ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 6515913
(E)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375488
2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 2941149
2-methoxyethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2416813
2-methoxyethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 6211834
2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate
CID 52643206
2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7480705
2-methoxyethyl (Z)-2-cyano-3-(2-iodophenyl)prop-2-enoate
CID 2688487
2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate
CID 2688488
[2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7769563
2-methoxyethyl (E)-2-cyano-3-(2-prop-2-ynoxyphenyl)prop-2-enoate
CID 7911686

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (E)-2-cyano-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate?
The IUPAC name of 2-methoxyethyl (E)-2-cyano-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate (CID 126113718) is 2-methoxyethyl (E)-2-cyano-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate.
What is the SMILES notation for 2-methoxyethyl (E)-2-cyano-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate?
The canonical SMILES for 2-methoxyethyl (E)-2-cyano-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate is COCCOC(=O)/C(C#N)=C/c1cc(OC)c(N2CCCC2)cc1OC.
What is the InChIKey of 2-methoxyethyl (E)-2-cyano-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate?
The InChIKey is RNSVFQOXMOEYGS-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-23-8-9-26-19(22)15(13-20)10-14-11-18(25-3)16(12-17(14)24-2)21-6-4-5-7-21/h10-12H,4-9H2,1-3H3/b15-10+.
What are the key properties of 2-methoxyethyl (E)-2-cyano-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate?
2-methoxyethyl (E)-2-cyano-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate has a molecular weight of 360.41 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (E)-2-cyano-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate is sourced from PubChem (CID 126113718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).