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

C23H20N4O5 — CID 44784644

IUPAC(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCOc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccc(O)cc3)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H20N4O5/c1-14-10-16(11-17(13-24)23(29)25-18-4-6-19(28)7-5-18)15(2)26(14)21-9-8-20(32-3)12-22(21)27(30)31/h4-12,28H,1-3H3,(H,25,29)/b17-11-
InChIKeyBFWPDSLXRQYQEM-BOPFTXTBSA-N
MW432.44 g/mol
LogP4.26
Rot. Bonds6

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

(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (PubChem CID 44784644) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is (Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
PubChem CID44784644
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC Name(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCOc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccc(O)cc3)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H20N4O5/c1-14-10-16(11-17(13-24)23(29)25-18-4-6-19(28)7-5-18)15(2)26(14)21-9-8-20(32-3)12-22(21)27(30)31/h4-12,28H,1-3H3,(H,25,29)/b17-11-
InChIKeyBFWPDSLXRQYQEM-BOPFTXTBSA-N
XLogP4.26
TPSA130.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.26
H-Bond Donors ≤ 52
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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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
(Z)-2-cyano-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352638
(Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352233
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431
(E)-2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide
CID 1350456
(Z)-3-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126382304
(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
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1252492
4-chloro-3-[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1269178
methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351779

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (CID 44784644) is (Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is COc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccc(O)cc3)c2C)c([N+](=O)[O-])c1.
What is the InChIKey of (Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The InChIKey is BFWPDSLXRQYQEM-BOPFTXTBSA-N. The full InChI is InChI=1S/C23H20N4O5/c1-14-10-16(11-17(13-24)23(29)25-18-4-6-19(28)7-5-18)15(2)26(14)21-9-8-20(32-3)12-22(21)27(30)31/h4-12,28H,1-3H3,(H,25,29)/b17-11-.
What are the key properties of (Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide has a molecular weight of 432.44 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 44784644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).