ethyl 5-[(E)-2-cyano-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H24N2O5 — CID 55838706

IUPACethyl 5-[(E)-2-cyano-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=C/c2cccc(OCCOC)c2)c1C
InChIInChI=1S/C22H24N2O5/c1-5-28-22(26)19-14(2)20(24-15(19)3)21(25)17(13-23)11-16-7-6-8-18(12-16)29-10-9-27-4/h6-8,11-12,24H,5,9-10H2,1-4H3/b17-11+
InChIKeyOYMYPACODZOETI-GZTJUZNOSA-N
MW396.44 g/mol
LogP3.62
Rot. Bonds9

About ethyl 5-[(E)-2-cyano-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(E)-2-cyano-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55838706) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is ethyl 5-[(E)-2-cyano-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-2-cyano-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID55838706
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Nameethyl 5-[(E)-2-cyano-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=C/c2cccc(OCCOC)c2)c1C
InChIInChI=1S/C22H24N2O5/c1-5-28-22(26)19-14(2)20(24-15(19)3)21(25)17(13-23)11-16-7-6-8-18(12-16)29-10-9-27-4/h6-8,11-12,24H,5,9-10H2,1-4H3/b17-11+
InChIKeyOYMYPACODZOETI-GZTJUZNOSA-N
XLogP3.62
TPSA101.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile
CID 76888719
ethyl 5-[2-cyano-3-(2,3-difluorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 72689108
3-(3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 4827524
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
ethyl 5-[3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3949229
ethyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7927648
ethyl 4-[(E)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 6213031
(E)-2-cyano-3-(3-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 124625870
ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate
CID 7317179
ethyl 3-[3-(2-methoxyethoxy)phenyl]-2-methylprop-2-enoate
CID 175144523
2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid
CID 20985500
methyl 5-(2-cyano-5-phenylpenta-2,4-dienoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 704170

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-2-cyano-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-2-cyano-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55838706) is ethyl 5-[(E)-2-cyano-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-2-cyano-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-2-cyano-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=C/c2cccc(OCCOC)c2)c1C.
What is the InChIKey of ethyl 5-[(E)-2-cyano-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is OYMYPACODZOETI-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-5-28-22(26)19-14(2)20(24-15(19)3)21(25)17(13-23)11-16-7-6-8-18(12-16)29-10-9-27-4/h6-8,11-12,24H,5,9-10H2,1-4H3/b17-11+.
What are the key properties of ethyl 5-[(E)-2-cyano-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(E)-2-cyano-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-2-cyano-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55838706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).