2-cyano-N-(3-ethoxyphenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

C24H23N3O3 — CID 1362923

IUPAC2-cyano-N-(3-ethoxyphenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCCOc1cccc(NC(=O)C(C#N)=Cc2cc(C)n(-c3ccc(O)cc3)c2C)c1
InChIInChI=1S/C24H23N3O3/c1-4-30-23-7-5-6-20(14-23)26-24(29)19(15-25)13-18-12-16(2)27(17(18)3)21-8-10-22(28)11-9-21/h5-14,28H,4H2,1-3H3,(H,26,29)
InChIKeySGVJNDZNVLQXBZ-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.74
Rot. Bonds6

About 2-cyano-N-(3-ethoxyphenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

2-cyano-N-(3-ethoxyphenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (PubChem CID 1362923) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-cyano-N-(3-ethoxyphenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(3-ethoxyphenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
PubChem CID1362923
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name2-cyano-N-(3-ethoxyphenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCCOc1cccc(NC(=O)C(C#N)=Cc2cc(C)n(-c3ccc(O)cc3)c2C)c1
InChIInChI=1S/C24H23N3O3/c1-4-30-23-7-5-6-20(14-23)26-24(29)19(15-25)13-18-12-16(2)27(17(18)3)21-8-10-22(28)11-9-21/h5-14,28H,4H2,1-3H3,(H,26,29)
InChIKeySGVJNDZNVLQXBZ-UHFFFAOYSA-N
XLogP4.74
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(Z)-2-cyano-N-(3-ethoxyphenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 2263476
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide
CID 2875606
(E)-2-cyano-3-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide
CID 1355210
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126380096
(E)-2-cyano-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1274803
4-[3-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 3792339
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 6091445
(E)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126384231
(Z)-2-cyano-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126242502
3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 3532533
(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-ethylphenyl)prop-2-enamide
CID 126193426
(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 84582781

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-ethoxyphenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-(3-ethoxyphenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (CID 1362923) is 2-cyano-N-(3-ethoxyphenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(3-ethoxyphenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(3-ethoxyphenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is CCOc1cccc(NC(=O)C(C#N)=Cc2cc(C)n(-c3ccc(O)cc3)c2C)c1.
What is the InChIKey of 2-cyano-N-(3-ethoxyphenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The InChIKey is SGVJNDZNVLQXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-4-30-23-7-5-6-20(14-23)26-24(29)19(15-25)13-18-12-16(2)27(17(18)3)21-8-10-22(28)11-9-21/h5-14,28H,4H2,1-3H3,(H,26,29).
What are the key properties of 2-cyano-N-(3-ethoxyphenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
2-cyano-N-(3-ethoxyphenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide has a molecular weight of 401.47 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-ethoxyphenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 1362923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).