ethyl 4-[2-[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C22H24ClN3O5 — CID 46507981

IUPACethyl 4-[2-[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN2C(=O)NC(CC)(c3ccc(Cl)cc3)C2=O)c1C
InChIInChI=1S/C22H24ClN3O5/c1-5-22(14-7-9-15(23)10-8-14)20(29)26(21(30)25-22)11-16(27)17-12(3)18(24-13(17)4)19(28)31-6-2/h7-10,24H,5-6,11H2,1-4H3,(H,25,30)
InChIKeyJVBGUBXXRLTCGI-UHFFFAOYSA-N
MW445.90 g/mol
LogP3.50
Rot. Bonds7

About ethyl 4-[2-[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 46507981) has the molecular formula C22H24ClN3O5 and a molecular weight of 445.90 g/mol. Its IUPAC name is ethyl 4-[2-[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID46507981
Molecular FormulaC22H24ClN3O5
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC Nameethyl 4-[2-[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN2C(=O)NC(CC)(c3ccc(Cl)cc3)C2=O)c1C
InChIInChI=1S/C22H24ClN3O5/c1-5-22(14-7-9-15(23)10-8-14)20(29)26(21(30)25-22)11-16(27)17-12(3)18(24-13(17)4)19(28)31-6-2/h7-10,24H,5-6,11H2,1-4H3,(H,25,30)
InChIKeyJVBGUBXXRLTCGI-UHFFFAOYSA-N
XLogP3.50
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 55485611
(5S)-5-(4-chlorophenyl)-3-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-5-ethylimidazolidine-2,4-dione
CID 30285921
ethyl 4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 71685570
ethyl 4-[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 51309764
(5R)-5-(4-chlorophenyl)-5-ethyl-3-phenacylimidazolidine-2,4-dione
CID 2680959
ethyl 3,5-dimethyl-4-[2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
CID 46484691
ethyl 5-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2423832
ethyl 5-[2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7916666
2-[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-N-propylacetamide
CID 18165300
4-O-[(4-chlorophenyl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198663
2-[(4S)-4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 2531072
5-(4-chlorophenyl)-5-ethyl-3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 42979345

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 46507981) is ethyl 4-[2-[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CN2C(=O)NC(CC)(c3ccc(Cl)cc3)C2=O)c1C.
What is the InChIKey of ethyl 4-[2-[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is JVBGUBXXRLTCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O5/c1-5-22(14-7-9-15(23)10-8-14)20(29)26(21(30)25-22)11-16(27)17-12(3)18(24-13(17)4)19(28)31-6-2/h7-10,24H,5-6,11H2,1-4H3,(H,25,30).
What are the key properties of ethyl 4-[2-[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 445.90 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 46507981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).