3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione

C21H21N3O7 — CID 55685017

IUPAC3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione
SMILESCC(=O)c1ccc(OCC(O)CN2C(=O)NC(C)(c3cccc([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C21H21N3O7/c1-13(25)14-6-8-18(9-7-14)31-12-17(26)11-23-19(27)21(2,22-20(23)28)15-4-3-5-16(10-15)24(29)30/h3-10,17,26H,11-12H2,1-2H3,(H,22,28)
InChIKeyPYZQODNHNMVLHK-UHFFFAOYSA-N
MW427.41 g/mol
LogP2.00
Rot. Bonds8

About 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione

3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione (PubChem CID 55685017) has the molecular formula C21H21N3O7 and a molecular weight of 427.41 g/mol. Its IUPAC name is 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione
PubChem CID55685017
Molecular FormulaC21H21N3O7
Molecular Weight427.41 g/mol
Exact Mass427.14
IUPAC Name3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione
SMILESCC(=O)c1ccc(OCC(O)CN2C(=O)NC(C)(c3cccc([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C21H21N3O7/c1-13(25)14-6-8-18(9-7-14)31-12-17(26)11-23-19(27)21(2,22-20(23)28)15-4-3-5-16(10-15)24(29)30/h3-10,17,26H,11-12H2,1-2H3,(H,22,28)
InChIKeyPYZQODNHNMVLHK-UHFFFAOYSA-N
XLogP2.00
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 26011422
3-[2-hydroxy-3-(4-methylphenoxy)propyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 51222999
N,N-dimethyl-2-[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 43075598
2-[4-[2-hydroxy-3-[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propoxy]phenyl]acetonitrile
CID 55410170
(5R)-3-[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 31566247
N-[2,6-di(propan-2-yl)phenyl]-2-[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 43075611
5-(2,3-dihydro-1H-inden-5-yl)-3-(2-hydroxy-3-phenoxypropyl)-5-methylimidazolidine-2,4-dione
CID 46613397
N-(3-methoxyphenyl)-2-[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 43075508
(5R)-5-(2,4-dichlorophenyl)-3-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-5-methylimidazolidine-2,4-dione
CID 26715930
3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione
CID 43075788
3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]-5,5-diphenylimidazolidine-2,4-dione
CID 55410388
N-methyl-2-[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 43075515

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione (CID 55685017) is 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione is CC(=O)c1ccc(OCC(O)CN2C(=O)NC(C)(c3cccc([N+](=O)[O-])c3)C2=O)cc1.
What is the InChIKey of 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione?
The InChIKey is PYZQODNHNMVLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7/c1-13(25)14-6-8-18(9-7-14)31-12-17(26)11-23-19(27)21(2,22-20(23)28)15-4-3-5-16(10-15)24(29)30/h3-10,17,26H,11-12H2,1-2H3,(H,22,28).
What are the key properties of 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione?
3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione has a molecular weight of 427.41 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 55685017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).