(Z)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

C24H21N3O4 — CID 1275231

IUPAC(Z)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1
InChIInChI=1S/C24H21N3O4/c1-15-10-17(16(2)27(15)20-6-9-22-23(12-20)31-14-30-22)11-18(13-25)24(28)26-19-4-7-21(29-3)8-5-19/h4-12H,14H2,1-3H3,(H,26,28)/b18-11-
InChIKeyAZTHCEKPODRVKS-WQRHYEAKSA-N
MW415.45 g/mol
LogP4.38
Rot. Bonds5

About (Z)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

(Z)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 1275231) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is (Z)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID1275231
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name(Z)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1
InChIInChI=1S/C24H21N3O4/c1-15-10-17(16(2)27(15)20-6-9-22-23(12-20)31-14-30-22)11-18(13-25)24(28)26-19-4-7-21(29-3)8-5-19/h4-12H,14H2,1-3H3,(H,26,28)/b18-11-
InChIKeyAZTHCEKPODRVKS-WQRHYEAKSA-N
XLogP4.38
TPSA85.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-(1-Benzo[1,3]dioxol-5-yl-2,5-dimethyl-1H-pyrrol-3-ylmethylene)-1-methyl-pyrimidine-2,4,6-trione
CID 1842360
3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-cyano-N-phenylacrylamide
CID 1350585
n-(1,3-Dioxaindan-5-yl)-2-cyano-3-(2,5-dimethyl-1-propyl-1h-pyrrol-3-yl)prop-2-enamide
CID 17545847
5-{[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 987999
5-{[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1402250
4-[2-[1-(1,3-Benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 2475350
4-[2-[1-(1,3-Benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
CID 7931452
[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-4-(methylcarbamoyloxymethyl)pyrrol-3-yl]methyl N-methylcarbamate
CID 321872
(2E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1252492
3-[1-(2H-1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid
CID 2526709
N-(1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 2740674
methyl (4Z)-1-(3,4-dimethoxyphenyl)-4-{[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5858613

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 1275231) is (Z)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1.
What is the InChIKey of (Z)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is AZTHCEKPODRVKS-WQRHYEAKSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-15-10-17(16(2)27(15)20-6-9-22-23(12-20)31-14-30-22)11-18(13-25)24(28)26-19-4-7-21(29-3)8-5-19/h4-12H,14H2,1-3H3,(H,26,28)/b18-11-.
What are the key properties of (Z)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
(Z)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 415.45 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1275231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).