(E)-2-cyano-N-(3,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide

C21H15Cl2N3O2 — CID 50855755

IUPAC(E)-2-cyano-N-(3,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide
SMILESCOc1ccc(-n2ccc(/C=C(\C#N)C(=O)Nc3ccc(Cl)c(Cl)c3)c2)cc1
InChIInChI=1S/C21H15Cl2N3O2/c1-28-18-5-3-17(4-6-18)26-9-8-14(13-26)10-15(12-24)21(27)25-16-2-7-19(22)20(23)11-16/h2-11,13H,1H3,(H,25,27)/b15-10+
InChIKeyQDGABPAPNFJCRW-XNTDXEJSSA-N
MW412.28 g/mol
LogP5.34
Rot. Bonds5

About (E)-2-cyano-N-(3,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide

(E)-2-cyano-N-(3,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide (PubChem CID 50855755) has the molecular formula C21H15Cl2N3O2 and a molecular weight of 412.28 g/mol. Its IUPAC name is (E)-2-cyano-N-(3,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide
PubChem CID50855755
Molecular FormulaC21H15Cl2N3O2
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Name(E)-2-cyano-N-(3,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide
SMILESCOc1ccc(-n2ccc(/C=C(\C#N)C(=O)Nc3ccc(Cl)c(Cl)c3)c2)cc1
InChIInChI=1S/C21H15Cl2N3O2/c1-28-18-5-3-17(4-6-18)26-9-8-14(13-26)10-15(12-24)21(27)25-16-2-7-19(22)20(23)11-16/h2-11,13H,1H3,(H,25,27)/b15-10+
InChIKeyQDGABPAPNFJCRW-XNTDXEJSSA-N
XLogP5.34
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.28
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-N-(3,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide 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

(E)-2-cyano-N-(2-ethylphenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide
CID 50855772
3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 4820169
(E)-N-(2-chlorophenyl)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enamide
CID 50858106
2-cyano-N-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4983165
(E)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9334097
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 99117795
(E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19168661
(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 94841564
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 124549283
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 6214668
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 9211089
2-cyano-3-(6-methoxynaphthalen-2-yl)-N-(3-methoxyphenyl)prop-2-enamide
CID 74272243

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide (CID 50855755) is (E)-2-cyano-N-(3,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide is COc1ccc(-n2ccc(/C=C(\C#N)C(=O)Nc3ccc(Cl)c(Cl)c3)c2)cc1.
What is the InChIKey of (E)-2-cyano-N-(3,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide?
The InChIKey is QDGABPAPNFJCRW-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H15Cl2N3O2/c1-28-18-5-3-17(4-6-18)26-9-8-14(13-26)10-15(12-24)21(27)25-16-2-7-19(22)20(23)11-16/h2-11,13H,1H3,(H,25,27)/b15-10+.
What are the key properties of (E)-2-cyano-N-(3,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide?
(E)-2-cyano-N-(3,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide has a molecular weight of 412.28 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 50855755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).