(3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C22H22N4O4 — CID 31047515

IUPAC(3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)OCc3nc(C)no3)c2C)cc1
InChIInChI=1S/C22H22N4O4/c1-5-28-20-8-6-19(7-9-20)26-14(2)10-17(15(26)3)11-18(12-23)22(27)29-13-21-24-16(4)25-30-21/h6-11H,5,13H2,1-4H3/b18-11+
InChIKeyLYCVJMMVSBBEGQ-WOJGMQOQSA-N
MW406.44 g/mol
LogP3.83
Rot. Bonds7

About (3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

(3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 31047515) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is (3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID31047515
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)OCc3nc(C)no3)c2C)cc1
InChIInChI=1S/C22H22N4O4/c1-5-28-20-8-6-19(7-9-20)26-14(2)10-17(15(26)3)11-18(12-23)22(27)29-13-21-24-16(4)25-30-21/h6-11H,5,13H2,1-4H3/b18-11+
InChIKeyLYCVJMMVSBBEGQ-WOJGMQOQSA-N
XLogP3.83
TPSA103.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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-amino-2-oxoethyl) (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 2488153
[(1S)-1-cyanoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7225205
[2-amino-1-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 43036881
ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 50872524
[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 24593514
[2-(ethylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 2486949
[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 26201730
(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-ethylphenyl)prop-2-enamide
CID 126193426
4-[3-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 3792339
[2-(4-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 40974067
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 40974025
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884730

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 31047515) is (3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for (3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for (3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is CCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)OCc3nc(C)no3)c2C)cc1.
What is the InChIKey of (3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is LYCVJMMVSBBEGQ-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-5-28-20-8-6-19(7-9-20)26-14(2)10-17(15(26)3)11-18(12-23)22(27)29-13-21-24-16(4)25-30-21/h6-11H,5,13H2,1-4H3/b18-11+.
What are the key properties of (3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
(3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 406.44 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 31047515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).