3'-[2-hydroxy-3-(3-nitrophenoxy)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione

C20H19N3O7 — CID 46797711

IUPAC3'-[2-hydroxy-3-(3-nitrophenoxy)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
SMILESO=C1NC2(CCOc3ccccc32)C(=O)N1CC(O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O7/c24-14(12-30-15-5-3-4-13(10-15)23(27)28)11-22-18(25)20(21-19(22)26)8-9-29-17-7-2-1-6-16(17)20/h1-7,10,14,24H,8-9,11-12H2,(H,21,26)
InChIKeyQUWBGAPREKNHAP-UHFFFAOYSA-N
MW413.39 g/mol
LogP1.56
Rot. Bonds6

About 3'-[2-hydroxy-3-(3-nitrophenoxy)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione

3'-[2-hydroxy-3-(3-nitrophenoxy)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 46797711) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is 3'-[2-hydroxy-3-(3-nitrophenoxy)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name3'-[2-hydroxy-3-(3-nitrophenoxy)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
PubChem CID46797711
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name3'-[2-hydroxy-3-(3-nitrophenoxy)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
SMILESO=C1NC2(CCOc3ccccc32)C(=O)N1CC(O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O7/c24-14(12-30-15-5-3-4-13(10-15)23(27)28)11-22-18(25)20(21-19(22)26)8-9-29-17-7-2-1-6-16(17)20/h1-7,10,14,24H,8-9,11-12H2,(H,21,26)
InChIKeyQUWBGAPREKNHAP-UHFFFAOYSA-N
XLogP1.56
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 51.56
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'-(2-hydroxy-3-phenoxypropyl)spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 17446580
3'-[2-hydroxy-3-(4-phenoxyphenoxy)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 46797704
(2R)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 95147970
(4-nitrophenyl)methyl 2-[(4R)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetate
CID 7711401
3'-(2-phenoxyethyl)spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 4876938
2-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)acetic acid
CID 3761688
1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 110931843
(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
(4R)-3'-(trimethylsilylmethyl)spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 99804409
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-hydroxy-3-phenoxypropyl)-5-methylimidazolidine-2,4-dione
CID 18087052
3'-[2-oxo-2-(4-phenoxyphenyl)ethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 46602131
3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione
CID 55685017

Frequently Asked Questions

What is the IUPAC name of 3'-[2-hydroxy-3-(3-nitrophenoxy)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?
The IUPAC name of 3'-[2-hydroxy-3-(3-nitrophenoxy)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione (CID 46797711) is 3'-[2-hydroxy-3-(3-nitrophenoxy)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for 3'-[2-hydroxy-3-(3-nitrophenoxy)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for 3'-[2-hydroxy-3-(3-nitrophenoxy)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione is O=C1NC2(CCOc3ccccc32)C(=O)N1CC(O)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3'-[2-hydroxy-3-(3-nitrophenoxy)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?
The InChIKey is QUWBGAPREKNHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7/c24-14(12-30-15-5-3-4-13(10-15)23(27)28)11-22-18(25)20(21-19(22)26)8-9-29-17-7-2-1-6-16(17)20/h1-7,10,14,24H,8-9,11-12H2,(H,21,26).
What are the key properties of 3'-[2-hydroxy-3-(3-nitrophenoxy)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?
3'-[2-hydroxy-3-(3-nitrophenoxy)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 413.39 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[2-hydroxy-3-(3-nitrophenoxy)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 46797711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).