(4-acetylphenyl) (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate

C22H24N2O3 — CID 8763862

IUPAC(4-acetylphenyl) (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
SMILESCCCCn1c(C)cc(/C=C(\C#N)C(=O)Oc2ccc(C(C)=O)cc2)c1C
InChIInChI=1S/C22H24N2O3/c1-5-6-11-24-15(2)12-19(16(24)3)13-20(14-23)22(26)27-21-9-7-18(8-10-21)17(4)25/h7-10,12-13H,5-6,11H2,1-4H3/b20-13+
InChIKeyAHWHJPNWRKFLCU-DEDYPNTBSA-N
MW364.45 g/mol
LogP4.62
Rot. Bonds7

About (4-acetylphenyl) (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate

(4-acetylphenyl) (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate (PubChem CID 8763862) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (4-acetylphenyl) (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name(4-acetylphenyl) (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
PubChem CID8763862
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(4-acetylphenyl) (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
SMILESCCCCn1c(C)cc(/C=C(\C#N)C(=O)Oc2ccc(C(C)=O)cc2)c1C
InChIInChI=1S/C22H24N2O3/c1-5-6-11-24-15(2)12-19(16(24)3)13-20(14-23)22(26)27-21-9-7-18(8-10-21)17(4)25/h7-10,12-13H,5-6,11H2,1-4H3/b20-13+
InChIKeyAHWHJPNWRKFLCU-DEDYPNTBSA-N
XLogP4.62
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenacyl (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
CID 7837280
(Z)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
CID 2113262
(5-acetyl-2-methoxyphenyl)methyl (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2418403
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 18291726
[2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 55319683
[2-(4-acetamidoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 4033084
(3-methoxyphenyl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 16569926
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 16569873
[2-oxo-2-(propylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2546641
2-(4-ethoxyphenoxy)ethyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7898179
oxolan-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 24518696
(2-oxo-2-thiophen-2-ylethyl) (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819451

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate?
The IUPAC name of (4-acetylphenyl) (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate (CID 8763862) is (4-acetylphenyl) (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for (4-acetylphenyl) (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for (4-acetylphenyl) (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate is CCCCn1c(C)cc(/C=C(\C#N)C(=O)Oc2ccc(C(C)=O)cc2)c1C.
What is the InChIKey of (4-acetylphenyl) (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate?
The InChIKey is AHWHJPNWRKFLCU-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-5-6-11-24-15(2)12-19(16(24)3)13-20(14-23)22(26)27-21-9-7-18(8-10-21)17(4)25/h7-10,12-13H,5-6,11H2,1-4H3/b20-13+.
What are the key properties of (4-acetylphenyl) (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate?
(4-acetylphenyl) (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate has a molecular weight of 364.45 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 8763862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).