methyl 3-(4-chlorophenyl)-2-(1,3-dimethyl-2,5-dioxo-4-phenylimidazolidin-4-yl)-3-oxopropanoate

C21H19ClN2O5 — CID 102045214

IUPACmethyl 3-(4-chlorophenyl)-2-(1,3-dimethyl-2,5-dioxo-4-phenylimidazolidin-4-yl)-3-oxopropanoate
SMILESCOC(=O)C(C(=O)c1ccc(Cl)cc1)C1(c2ccccc2)C(=O)N(C)C(=O)N1C
InChIInChI=1S/C21H19ClN2O5/c1-23-19(27)21(24(2)20(23)28,14-7-5-4-6-8-14)16(18(26)29-3)17(25)13-9-11-15(22)12-10-13/h4-12,16H,1-3H3
InChIKeyBMCKDVXHIPLIAQ-UHFFFAOYSA-N
MW414.85 g/mol
LogP2.73
Rot. Bonds5

About methyl 3-(4-chlorophenyl)-2-(1,3-dimethyl-2,5-dioxo-4-phenylimidazolidin-4-yl)-3-oxopropanoate

methyl 3-(4-chlorophenyl)-2-(1,3-dimethyl-2,5-dioxo-4-phenylimidazolidin-4-yl)-3-oxopropanoate (PubChem CID 102045214) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-2-(1,3-dimethyl-2,5-dioxo-4-phenylimidazolidin-4-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-2-(1,3-dimethyl-2,5-dioxo-4-phenylimidazolidin-4-yl)-3-oxopropanoate
PubChem CID102045214
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Namemethyl 3-(4-chlorophenyl)-2-(1,3-dimethyl-2,5-dioxo-4-phenylimidazolidin-4-yl)-3-oxopropanoate
SMILESCOC(=O)C(C(=O)c1ccc(Cl)cc1)C1(c2ccccc2)C(=O)N(C)C(=O)N1C
InChIInChI=1S/C21H19ClN2O5/c1-23-19(27)21(24(2)20(23)28,14-7-5-4-6-8-14)16(18(26)29-3)17(25)13-9-11-15(22)12-10-13/h4-12,16H,1-3H3
InChIKeyBMCKDVXHIPLIAQ-UHFFFAOYSA-N
XLogP2.73
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-(1,3-dioxo-1,3-diphenylpropan-2-yl)-1,3-dimethyl-5-phenylimidazolidine-2,4-dione;(5R)-5-(1,3-dioxo-1,3-diphenylpropan-2-yl)-1,3-dimethyl-5-phenylimidazolidine-2,4-dione
CID 139037842
methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate
CID 82479665
5-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
CID 23335330
5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 24882235
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 7749903
dimethyl 2-(4-phenylbenzoyl)propanedioate
CID 10852564
1-benzyl-3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3-hydroxyindol-2-one
CID 2976468
5,5-dihydroxy-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1201402
(3S)-3-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]-1-ethyl-3-hydroxyindol-2-one
CID 7334078
(2R)-1-(4-chlorophenyl)-2-phenylpropan-1-one
CID 86308998
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8521664
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8521665

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-2-(1,3-dimethyl-2,5-dioxo-4-phenylimidazolidin-4-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-2-(1,3-dimethyl-2,5-dioxo-4-phenylimidazolidin-4-yl)-3-oxopropanoate (CID 102045214) is methyl 3-(4-chlorophenyl)-2-(1,3-dimethyl-2,5-dioxo-4-phenylimidazolidin-4-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-2-(1,3-dimethyl-2,5-dioxo-4-phenylimidazolidin-4-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-2-(1,3-dimethyl-2,5-dioxo-4-phenylimidazolidin-4-yl)-3-oxopropanoate is COC(=O)C(C(=O)c1ccc(Cl)cc1)C1(c2ccccc2)C(=O)N(C)C(=O)N1C.
What is the InChIKey of methyl 3-(4-chlorophenyl)-2-(1,3-dimethyl-2,5-dioxo-4-phenylimidazolidin-4-yl)-3-oxopropanoate?
The InChIKey is BMCKDVXHIPLIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-23-19(27)21(24(2)20(23)28,14-7-5-4-6-8-14)16(18(26)29-3)17(25)13-9-11-15(22)12-10-13/h4-12,16H,1-3H3.
What are the key properties of methyl 3-(4-chlorophenyl)-2-(1,3-dimethyl-2,5-dioxo-4-phenylimidazolidin-4-yl)-3-oxopropanoate?
methyl 3-(4-chlorophenyl)-2-(1,3-dimethyl-2,5-dioxo-4-phenylimidazolidin-4-yl)-3-oxopropanoate has a molecular weight of 414.85 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-2-(1,3-dimethyl-2,5-dioxo-4-phenylimidazolidin-4-yl)-3-oxopropanoate is sourced from PubChem (CID 102045214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).