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

C26H27N3O5 — CID 52513905

IUPAC(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3cc(OC)c(OC)c(OC)c3)c2C)cc1
InChIInChI=1S/C26H27N3O5/c1-16-11-18(17(2)29(16)21-7-9-22(31-3)10-8-21)12-19(15-27)26(30)28-20-13-23(32-4)25(34-6)24(14-20)33-5/h7-14H,1-6H3,(H,28,30)/b19-12-
InChIKeyYONSVBGLXYCKDS-UNOMPAQXSA-N
MW461.52 g/mol
LogP4.67
Rot. Bonds8

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

(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 52513905) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID52513905
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3cc(OC)c(OC)c(OC)c3)c2C)cc1
InChIInChI=1S/C26H27N3O5/c1-16-11-18(17(2)29(16)21-7-9-22(31-3)10-8-21)12-19(15-27)26(30)28-20-13-23(32-4)25(34-6)24(14-20)33-5/h7-14H,1-6H3,(H,28,30)/b19-12-
InChIKeyYONSVBGLXYCKDS-UNOMPAQXSA-N
XLogP4.67
TPSA94.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.67
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

(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
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1252492
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431
(E)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6067937
methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351779
(Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352233
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 4583182
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126223486
2-cyano-3-[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 4318472
(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170914281
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1356010

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 52513905) is (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3cc(OC)c(OC)c(OC)c3)c2C)cc1.
What is the InChIKey of (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is YONSVBGLXYCKDS-UNOMPAQXSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-16-11-18(17(2)29(16)21-7-9-22(31-3)10-8-21)12-19(15-27)26(30)28-20-13-23(32-4)25(34-6)24(14-20)33-5/h7-14H,1-6H3,(H,28,30)/b19-12-.
What are the key properties of (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 461.52 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 52513905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).