ethyl 2-[(2,5-dioxo-1-phenylpyrrol-3-yl)methyl]-3-(4-methylphenyl)-3-oxopropanoate

C23H21NO5 — CID 72723115

IUPACethyl 2-[(2,5-dioxo-1-phenylpyrrol-3-yl)methyl]-3-(4-methylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(CC1=CC(=O)N(c2ccccc2)C1=O)C(=O)c1ccc(C)cc1
InChIInChI=1S/C23H21NO5/c1-3-29-23(28)19(21(26)16-11-9-15(2)10-12-16)13-17-14-20(25)24(22(17)27)18-7-5-4-6-8-18/h4-12,14,19H,3,13H2,1-2H3
InChIKeyGEIOUUZQBOAZTH-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.25
Rot. Bonds7

About ethyl 2-[(2,5-dioxo-1-phenylpyrrol-3-yl)methyl]-3-(4-methylphenyl)-3-oxopropanoate

ethyl 2-[(2,5-dioxo-1-phenylpyrrol-3-yl)methyl]-3-(4-methylphenyl)-3-oxopropanoate (PubChem CID 72723115) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is ethyl 2-[(2,5-dioxo-1-phenylpyrrol-3-yl)methyl]-3-(4-methylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-[(2,5-dioxo-1-phenylpyrrol-3-yl)methyl]-3-(4-methylphenyl)-3-oxopropanoate
PubChem CID72723115
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Nameethyl 2-[(2,5-dioxo-1-phenylpyrrol-3-yl)methyl]-3-(4-methylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(CC1=CC(=O)N(c2ccccc2)C1=O)C(=O)c1ccc(C)cc1
InChIInChI=1S/C23H21NO5/c1-3-29-23(28)19(21(26)16-11-9-15(2)10-12-16)13-17-14-20(25)24(22(17)27)18-7-5-4-6-8-18/h4-12,14,19H,3,13H2,1-2H3
InChIKeyGEIOUUZQBOAZTH-UHFFFAOYSA-N
XLogP3.25
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-methylbenzoyl)-4-oxopentanoate
CID 178031429
ethyl 2-benzoyl-4-oxopentanoate
CID 14689358
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
diethyl 2-bromopropanedioate;toluene
CID 174851876
diethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid
CID 175293907
butyl 2-benzyl-3-oxo-3-phenylpropanoate
CID 66554215
ethyl 2-benzoyl-5-phenylpentanoate
CID 57081921
(1-oxo-1-phenylpentan-2-yl) 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 5058968
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 2-(4-methylphenyl)-6-oxo-1,3-diphenyl-2H-pyrimidine-4-carboxylate
CID 102408060
ethyl 2-[[3-(3-ethoxy-3-oxopropyl)phenyl]methyl]-3-oxo-3-phenylpropanoate
CID 54051425
ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate
CID 2756667

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,5-dioxo-1-phenylpyrrol-3-yl)methyl]-3-(4-methylphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-[(2,5-dioxo-1-phenylpyrrol-3-yl)methyl]-3-(4-methylphenyl)-3-oxopropanoate (CID 72723115) is ethyl 2-[(2,5-dioxo-1-phenylpyrrol-3-yl)methyl]-3-(4-methylphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-[(2,5-dioxo-1-phenylpyrrol-3-yl)methyl]-3-(4-methylphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-[(2,5-dioxo-1-phenylpyrrol-3-yl)methyl]-3-(4-methylphenyl)-3-oxopropanoate is CCOC(=O)C(CC1=CC(=O)N(c2ccccc2)C1=O)C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(2,5-dioxo-1-phenylpyrrol-3-yl)methyl]-3-(4-methylphenyl)-3-oxopropanoate?
The InChIKey is GEIOUUZQBOAZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-3-29-23(28)19(21(26)16-11-9-15(2)10-12-16)13-17-14-20(25)24(22(17)27)18-7-5-4-6-8-18/h4-12,14,19H,3,13H2,1-2H3.
What are the key properties of ethyl 2-[(2,5-dioxo-1-phenylpyrrol-3-yl)methyl]-3-(4-methylphenyl)-3-oxopropanoate?
ethyl 2-[(2,5-dioxo-1-phenylpyrrol-3-yl)methyl]-3-(4-methylphenyl)-3-oxopropanoate has a molecular weight of 391.42 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,5-dioxo-1-phenylpyrrol-3-yl)methyl]-3-(4-methylphenyl)-3-oxopropanoate is sourced from PubChem (CID 72723115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).