phenyl 2-acetyloxy-3-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C25H25NO4 — CID 126614947

IUPACphenyl 2-acetyloxy-3-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCCc1ccc(-n2c(C)cc(C=C(OC(C)=O)C(=O)Oc3ccccc3)c2C)cc1
InChIInChI=1S/C25H25NO4/c1-5-20-11-13-22(14-12-20)26-17(2)15-21(18(26)3)16-24(29-19(4)27)25(28)30-23-9-7-6-8-10-23/h6-16H,5H2,1-4H3
InChIKeyXEWQMPNTNDSXLG-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.17
Rot. Bonds6

About phenyl 2-acetyloxy-3-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

phenyl 2-acetyloxy-3-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 126614947) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is phenyl 2-acetyloxy-3-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Namephenyl 2-acetyloxy-3-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID126614947
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Namephenyl 2-acetyloxy-3-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCCc1ccc(-n2c(C)cc(C=C(OC(C)=O)C(=O)Oc3ccccc3)c2C)cc1
InChIInChI=1S/C25H25NO4/c1-5-20-11-13-22(14-12-20)26-17(2)15-21(18(26)3)16-24(29-19(4)27)25(28)30-23-9-7-6-8-10-23/h6-16H,5H2,1-4H3
InChIKeyXEWQMPNTNDSXLG-UHFFFAOYSA-N
XLogP5.17
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-acetylsulfanyl-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 126614932
ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane
CID 142803586
[4-[2,5-dimethyl-3-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]phenyl] acetate
CID 96843766
N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide
CID 957299
ethyl 4-[3-(2,2-dicyanoethenyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 775554
(2Z)-2-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124537378
[4-[3-[[4-(diethylamino)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenyl] acetate
CID 1109626
propan-2-yl 2-[(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126111835
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 874046
5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 2883536
ethyl 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135464812
2-[(4E)-4-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126240189

Frequently Asked Questions

What is the IUPAC name of phenyl 2-acetyloxy-3-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of phenyl 2-acetyloxy-3-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 126614947) is phenyl 2-acetyloxy-3-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for phenyl 2-acetyloxy-3-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for phenyl 2-acetyloxy-3-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is CCc1ccc(-n2c(C)cc(C=C(OC(C)=O)C(=O)Oc3ccccc3)c2C)cc1.
What is the InChIKey of phenyl 2-acetyloxy-3-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is XEWQMPNTNDSXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-5-20-11-13-22(14-12-20)26-17(2)15-21(18(26)3)16-24(29-19(4)27)25(28)30-23-9-7-6-8-10-23/h6-16H,5H2,1-4H3.
What are the key properties of phenyl 2-acetyloxy-3-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
phenyl 2-acetyloxy-3-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 403.48 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-acetyloxy-3-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 126614947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).