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

C21H22ClN3O5 — CID 55485611

IUPACethyl 4-[2-[4-(4-chlorophenyl)-4-methyl-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(C)(c3ccc(Cl)cc3)C2=O)c1C
InChIInChI=1S/C21H22ClN3O5/c1-5-30-18(27)17-11(2)16(12(3)23-17)15(26)10-25-19(28)21(4,24-20(25)29)13-6-8-14(22)9-7-13/h6-9,23H,5,10H2,1-4H3,(H,24,29)
InChIKeyDFQLEXZEIAETNY-UHFFFAOYSA-N
MW431.88 g/mol
LogP3.11
Rot. Bonds6

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

ethyl 4-[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 55485611) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is ethyl 4-[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID55485611
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC Nameethyl 4-[2-[4-(4-chlorophenyl)-4-methyl-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(C)(c3ccc(Cl)cc3)C2=O)c1C
InChIInChI=1S/C21H22ClN3O5/c1-5-30-18(27)17-11(2)16(12(3)23-17)15(26)10-25-19(28)21(4,24-20(25)29)13-6-8-14(22)9-7-13/h6-9,23H,5,10H2,1-4H3,(H,24,29)
InChIKeyDFQLEXZEIAETNY-UHFFFAOYSA-N
XLogP3.11
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 53.11
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-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 71685570
ethyl 4-[2-[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46507981
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
(5R)-5-(4-chlorophenyl)-5-methyl-3-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 40745114
ethyl 4-[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 51309764
ethyl 5-[2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56517956
6-amino-5-[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 4827206
3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 17421542
ethyl 2-[[2-[(4R)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 2568804
2-[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N,N-dimethylacetamide
CID 2097186
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 55485611) is ethyl 4-[2-[4-(4-chlorophenyl)-4-methyl-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-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-(4-chlorophenyl)-4-methyl-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(C)(c3ccc(Cl)cc3)C2=O)c1C.
What is the InChIKey of ethyl 4-[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is DFQLEXZEIAETNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c1-5-30-18(27)17-11(2)16(12(3)23-17)15(26)10-25-19(28)21(4,24-20(25)29)13-6-8-14(22)9-7-13/h6-9,23H,5,10H2,1-4H3,(H,24,29).
What are the key properties of ethyl 4-[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 431.88 g/mol, XLogP of 3.11, 6 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-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 55485611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).