ethyl 4-[3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate

C27H25N3O5 — CID 126205722

IUPACethyl 4-[3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCc3ccc4c(c3)OCO4)c2C)cc1
InChIInChI=1S/C27H25N3O5/c1-4-33-27(32)20-6-8-23(9-7-20)30-17(2)11-21(18(30)3)13-22(14-28)26(31)29-15-19-5-10-24-25(12-19)35-16-34-24/h5-13H,4,15-16H2,1-3H3,(H,29,31)/b22-13+
InChIKeyODKCFKKUJPPAPQ-LPYMAVHISA-N
MW471.51 g/mol
LogP4.22
Rot. Bonds7

About ethyl 4-[3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate

ethyl 4-[3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 126205722) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is ethyl 4-[3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID126205722
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Nameethyl 4-[3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCc3ccc4c(c3)OCO4)c2C)cc1
InChIInChI=1S/C27H25N3O5/c1-4-33-27(32)20-6-8-23(9-7-20)30-17(2)11-21(18(30)3)13-22(14-28)26(31)29-15-19-5-10-24-25(12-19)35-16-34-24/h5-13H,4,15-16H2,1-3H3,(H,29,31)/b22-13+
InChIKeyODKCFKKUJPPAPQ-LPYMAVHISA-N
XLogP4.22
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide
CID 9341423
ethyl 4-[3-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1129074
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide
CID 9340802
3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopropylprop-2-enamide
CID 84948505
ethyl 4-[3-(2,2-dicyanoethenyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 775554
ethyl 4-[3-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1355832
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 17371848
ethyl 2-[[(E)-2-cyano-3-[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382240
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1494185
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2484735
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 1355147
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 2535383

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 126205722) is ethyl 4-[3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCc3ccc4c(c3)OCO4)c2C)cc1.
What is the InChIKey of ethyl 4-[3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is ODKCFKKUJPPAPQ-LPYMAVHISA-N. The full InChI is InChI=1S/C27H25N3O5/c1-4-33-27(32)20-6-8-23(9-7-20)30-17(2)11-21(18(30)3)13-22(14-28)26(31)29-15-19-5-10-24-25(12-19)35-16-34-24/h5-13H,4,15-16H2,1-3H3,(H,29,31)/b22-13+.
What are the key properties of ethyl 4-[3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
ethyl 4-[3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 471.51 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 126205722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).