(4R)-3'-[(2-bromo-4,5-diethoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione

C22H23BrN2O5 — CID 41096337

IUPAC(4R)-3'-[(2-bromo-4,5-diethoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
SMILESCCOc1cc(Br)c(CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)cc1OCC
InChIInChI=1S/C22H23BrN2O5/c1-3-28-18-11-14(16(23)12-19(18)29-4-2)13-25-20(26)22(24-21(25)27)9-10-30-17-8-6-5-7-15(17)22/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,24,27)/t22-/m1/s1
InChIKeyAKJNLGPCHBSMKK-JOCHJYFZSA-N
MW475.34 g/mol
LogP3.98
Rot. Bonds6

About (4R)-3'-[(2-bromo-4,5-diethoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione

(4R)-3'-[(2-bromo-4,5-diethoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 41096337) has the molecular formula C22H23BrN2O5 and a molecular weight of 475.34 g/mol. Its IUPAC name is (4R)-3'-[(2-bromo-4,5-diethoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(4R)-3'-[(2-bromo-4,5-diethoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
PubChem CID41096337
Molecular FormulaC22H23BrN2O5
Molecular Weight475.34 g/mol
Exact Mass474.08
IUPAC Name(4R)-3'-[(2-bromo-4,5-diethoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
SMILESCCOc1cc(Br)c(CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)cc1OCC
InChIInChI=1S/C22H23BrN2O5/c1-3-28-18-11-14(16(23)12-19(18)29-4-2)13-25-20(26)22(24-21(25)27)9-10-30-17-8-6-5-7-15(17)22/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,24,27)/t22-/m1/s1
InChIKeyAKJNLGPCHBSMKK-JOCHJYFZSA-N
XLogP3.98
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3'-[(5-chloro-2-methoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 17411522
3'-[(2,5-dimethoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 17405515
(4S)-3'-[(2-chlorophenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 2516578
(4S)-3'-[(2-bromo-4,5-dimethoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 41155641
(4R)-3'-(trimethylsilylmethyl)spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 99804409
(4R)-3'-[(4-tert-butylphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 2442704
(4R)-3'-[(5-chloroquinolin-8-yl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 38867015
3'-[(3-fluoro-4-methoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 4883616
(4S)-3'-[(5-fluoroquinolin-8-yl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 31905671
(4R)-3'-[(3-methyl-1,2-oxazol-5-yl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 9291202
methyl 3-[[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]methyl]benzoate
CID 25387050
3'-(2-phenoxyethyl)spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 4876938

Frequently Asked Questions

What is the IUPAC name of (4R)-3'-[(2-bromo-4,5-diethoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (4R)-3'-[(2-bromo-4,5-diethoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione (CID 41096337) is (4R)-3'-[(2-bromo-4,5-diethoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (4R)-3'-[(2-bromo-4,5-diethoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (4R)-3'-[(2-bromo-4,5-diethoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione is CCOc1cc(Br)c(CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)cc1OCC.
What is the InChIKey of (4R)-3'-[(2-bromo-4,5-diethoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?
The InChIKey is AKJNLGPCHBSMKK-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23BrN2O5/c1-3-28-18-11-14(16(23)12-19(18)29-4-2)13-25-20(26)22(24-21(25)27)9-10-30-17-8-6-5-7-15(17)22/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,24,27)/t22-/m1/s1.
What are the key properties of (4R)-3'-[(2-bromo-4,5-diethoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione?
(4R)-3'-[(2-bromo-4,5-diethoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 475.34 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3'-[(2-bromo-4,5-diethoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 41096337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).