2-ethoxyethyl 4-[3-hydroxy-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]benzoate

C22H21NO6 — CID 110582070

IUPAC2-ethoxyethyl 4-[3-hydroxy-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]benzoate
SMILESCCOCCOC(=O)c1ccc(N2C(=O)C(O)=C(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C22H21NO6/c1-3-28-12-13-29-22(27)16-8-10-17(11-9-16)23-20(25)18(19(24)21(23)26)15-6-4-14(2)5-7-15/h4-11,24H,3,12-13H2,1-2H3
InChIKeyCYLYWMYMTDNNOQ-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.03
Rot. Bonds7

About 2-ethoxyethyl 4-[3-hydroxy-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]benzoate

2-ethoxyethyl 4-[3-hydroxy-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]benzoate (PubChem CID 110582070) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-ethoxyethyl 4-[3-hydroxy-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]benzoate.

Molecular Properties

Compound Name2-ethoxyethyl 4-[3-hydroxy-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]benzoate
PubChem CID110582070
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name2-ethoxyethyl 4-[3-hydroxy-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]benzoate
SMILESCCOCCOC(=O)c1ccc(N2C(=O)C(O)=C(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C22H21NO6/c1-3-28-12-13-29-22(27)16-8-10-17(11-9-16)23-20(25)18(19(24)21(23)26)15-6-4-14(2)5-7-15/h4-11,24H,3,12-13H2,1-2H3
InChIKeyCYLYWMYMTDNNOQ-UHFFFAOYSA-N
XLogP3.03
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-ethoxyethyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate
CID 110582468
butyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate
CID 110582457
butyl 4-[3-(2,4-dimethylphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzoate
CID 110582715
3-hydroxy-4-(4-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110580996
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-hydroxybenzoate
CID 86171839
1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110581960
propyl 4-[3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate
CID 110573840
1-(4-ethoxyphenyl)-3-hydroxy-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110582293
3-(4-ethoxyphenyl)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110583267
propyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate
CID 110561020
1-(3,5-dichlorophenyl)-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110582019
ethyl 4-methylbenzoate;hydrochloride
CID 172804692

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 4-[3-hydroxy-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]benzoate?
The IUPAC name of 2-ethoxyethyl 4-[3-hydroxy-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]benzoate (CID 110582070) is 2-ethoxyethyl 4-[3-hydroxy-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]benzoate.
What is the SMILES notation for 2-ethoxyethyl 4-[3-hydroxy-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]benzoate?
The canonical SMILES for 2-ethoxyethyl 4-[3-hydroxy-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]benzoate is CCOCCOC(=O)c1ccc(N2C(=O)C(O)=C(c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 2-ethoxyethyl 4-[3-hydroxy-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]benzoate?
The InChIKey is CYLYWMYMTDNNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-3-28-12-13-29-22(27)16-8-10-17(11-9-16)23-20(25)18(19(24)21(23)26)15-6-4-14(2)5-7-15/h4-11,24H,3,12-13H2,1-2H3.
What are the key properties of 2-ethoxyethyl 4-[3-hydroxy-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]benzoate?
2-ethoxyethyl 4-[3-hydroxy-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]benzoate has a molecular weight of 395.41 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 4-[3-hydroxy-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]benzoate is sourced from PubChem (CID 110582070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).