ethyl 5-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H22N2O5 — CID 9447217

IUPACethyl 5-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c1C
InChIInChI=1S/C21H22N2O5/c1-5-27-21(25)19-13(2)20(23-14(19)3)16(24)8-6-15-7-9-17(28-11-10-22)18(12-15)26-4/h6-9,12,23H,5,11H2,1-4H3/b8-6+
InChIKeyXFABQMDMLIMDHW-SOFGYWHQSA-N
MW382.42 g/mol
LogP3.62
Rot. Bonds8

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

ethyl 5-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 9447217) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 5-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID9447217
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Nameethyl 5-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c1C
InChIInChI=1S/C21H22N2O5/c1-5-27-21(25)19-13(2)20(23-14(19)3)16(24)8-6-15-7-9-17(28-11-10-22)18(12-15)26-4/h6-9,12,23H,5,11H2,1-4H3/b8-6+
InChIKeyXFABQMDMLIMDHW-SOFGYWHQSA-N
XLogP3.62
TPSA101.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 5-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,4-dimethyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-pyrrole-3-carboxylate
CID 9447194
ethyl 5-[2-[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3619176
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6214329
ethyl 5-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9447221
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186668
ethyl 5-[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17398519
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide
CID 75616904
4-[(E)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9188041
[2-(dimethylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3329655
ethyl 5-[[(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2134054
(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18280499

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 9447217) is ethyl 5-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c1C.
What is the InChIKey of ethyl 5-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is XFABQMDMLIMDHW-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-5-27-21(25)19-13(2)20(23-14(19)3)16(24)8-6-15-7-9-17(28-11-10-22)18(12-15)26-4/h6-9,12,23H,5,11H2,1-4H3/b8-6+.
What are the key properties of ethyl 5-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9447217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).