(E)-N-(2-chlorophenyl)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enamide

C22H18ClN3O2 — CID 50858106

IUPAC(E)-N-(2-chlorophenyl)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enamide
SMILESCOc1ccc(-n2cc(/C=C(\C#N)C(=O)Nc3ccccc3Cl)cc2C)cc1
InChIInChI=1S/C22H18ClN3O2/c1-15-11-16(14-26(15)18-7-9-19(28-2)10-8-18)12-17(13-24)22(27)25-21-6-4-3-5-20(21)23/h3-12,14H,1-2H3,(H,25,27)/b17-12+
InChIKeyFNLKYTBOKGNBAI-SFQUDFHCSA-N
MW391.86 g/mol
LogP4.99
Rot. Bonds5

About (E)-N-(2-chlorophenyl)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enamide

(E)-N-(2-chlorophenyl)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enamide (PubChem CID 50858106) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is (E)-N-(2-chlorophenyl)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-chlorophenyl)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enamide
PubChem CID50858106
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Name(E)-N-(2-chlorophenyl)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enamide
SMILESCOc1ccc(-n2cc(/C=C(\C#N)C(=O)Nc3ccccc3Cl)cc2C)cc1
InChIInChI=1S/C22H18ClN3O2/c1-15-11-16(14-26(15)18-7-9-19(28-2)10-8-18)12-17(13-24)22(27)25-21-6-4-3-5-20(21)23/h3-12,14H,1-2H3,(H,25,27)/b17-12+
InChIKeyFNLKYTBOKGNBAI-SFQUDFHCSA-N
XLogP4.99
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.99
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'}

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Related Compounds

(E)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 50858081
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1356010
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 7801439
(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126258899
(E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9333975
3-(4-acetamidophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 5241148
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enamide
CID 108824427
(E)-2-cyano-N-(2-ethylphenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide
CID 50855772
(E)-2-cyano-N-(3,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide
CID 50855755
(E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 99905060
N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4083791
(Z)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 92989011

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-chlorophenyl)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-(2-chlorophenyl)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enamide (CID 50858106) is (E)-N-(2-chlorophenyl)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-chlorophenyl)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-chlorophenyl)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enamide is COc1ccc(-n2cc(/C=C(\C#N)C(=O)Nc3ccccc3Cl)cc2C)cc1.
What is the InChIKey of (E)-N-(2-chlorophenyl)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enamide?
The InChIKey is FNLKYTBOKGNBAI-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c1-15-11-16(14-26(15)18-7-9-19(28-2)10-8-18)12-17(13-24)22(27)25-21-6-4-3-5-20(21)23/h3-12,14H,1-2H3,(H,25,27)/b17-12+.
What are the key properties of (E)-N-(2-chlorophenyl)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enamide?
(E)-N-(2-chlorophenyl)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enamide has a molecular weight of 391.86 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-chlorophenyl)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 50858106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).