1-[[4-[7-chloro-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]methyl]-3-ethylimidazolidine-2,4-dione

C25H28ClN3O4 — CID 52931854

IUPAC1-[[4-[7-chloro-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]methyl]-3-ethylimidazolidine-2,4-dione
SMILESCCN1C(=O)CN(Cc2ccc(-c3cc(Cl)c4c(c3)CN(CC(C)(C)CO)C4=O)cc2)C1=O
InChIInChI=1S/C25H28ClN3O4/c1-4-29-21(31)13-27(24(29)33)11-16-5-7-17(8-6-16)18-9-19-12-28(14-25(2,3)15-30)23(32)22(19)20(26)10-18/h5-10,30H,4,11-15H2,1-3H3
InChIKeyQUSSLAFYRARPSJ-UHFFFAOYSA-N
MW469.97 g/mol
LogP3.77
Rot. Bonds7

About 1-[[4-[7-chloro-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]methyl]-3-ethylimidazolidine-2,4-dione

1-[[4-[7-chloro-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]methyl]-3-ethylimidazolidine-2,4-dione (PubChem CID 52931854) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is 1-[[4-[7-chloro-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]methyl]-3-ethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[[4-[7-chloro-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]methyl]-3-ethylimidazolidine-2,4-dione
PubChem CID52931854
Molecular FormulaC25H28ClN3O4
Molecular Weight469.97 g/mol
Exact Mass469.18
IUPAC Name1-[[4-[7-chloro-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]methyl]-3-ethylimidazolidine-2,4-dione
SMILESCCN1C(=O)CN(Cc2ccc(-c3cc(Cl)c4c(c3)CN(CC(C)(C)CO)C4=O)cc2)C1=O
InChIInChI=1S/C25H28ClN3O4/c1-4-29-21(31)13-27(24(29)33)11-16-5-7-17(8-6-16)18-9-19-12-28(14-25(2,3)15-30)23(32)22(19)20(26)10-18/h5-10,30H,4,11-15H2,1-3H3
InChIKeyQUSSLAFYRARPSJ-UHFFFAOYSA-N
XLogP3.77
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-[(1R)-1-[4-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]phenyl]ethyl]imidazolidine-2,4-dione
CID 52932330
3-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzoic acid
CID 69070755
7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one
CID 70328235
7-chloro-5-[(dimethylamino)methyl]-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one
CID 70328853
4-[(3-methyl-2,4-dioxoimidazolidin-1-yl)methyl]benzoic acid
CID 58978239
2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane
CID 90733514
4-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-3,3-dimethylbutanoic acid
CID 175250353
1-[[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]methyl]-3-propylimidazolidine-2,4-dione
CID 46234990
1-[(4-chlorophenyl)methyl]-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione
CID 99797405
3-benzyl-1-(3,3-dimethyl-2-oxobutyl)imidazolidine-2,4-dione
CID 18725118
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-phenyl-3H-isoindol-1-one
CID 71461385
3-butyl-1-[(4-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 71375150

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[7-chloro-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]methyl]-3-ethylimidazolidine-2,4-dione?
The IUPAC name of 1-[[4-[7-chloro-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]methyl]-3-ethylimidazolidine-2,4-dione (CID 52931854) is 1-[[4-[7-chloro-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]methyl]-3-ethylimidazolidine-2,4-dione.
What is the SMILES notation for 1-[[4-[7-chloro-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]methyl]-3-ethylimidazolidine-2,4-dione?
The canonical SMILES for 1-[[4-[7-chloro-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]methyl]-3-ethylimidazolidine-2,4-dione is CCN1C(=O)CN(Cc2ccc(-c3cc(Cl)c4c(c3)CN(CC(C)(C)CO)C4=O)cc2)C1=O.
What is the InChIKey of 1-[[4-[7-chloro-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]methyl]-3-ethylimidazolidine-2,4-dione?
The InChIKey is QUSSLAFYRARPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4/c1-4-29-21(31)13-27(24(29)33)11-16-5-7-17(8-6-16)18-9-19-12-28(14-25(2,3)15-30)23(32)22(19)20(26)10-18/h5-10,30H,4,11-15H2,1-3H3.
What are the key properties of 1-[[4-[7-chloro-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]methyl]-3-ethylimidazolidine-2,4-dione?
1-[[4-[7-chloro-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]methyl]-3-ethylimidazolidine-2,4-dione has a molecular weight of 469.97 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[7-chloro-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]phenyl]methyl]-3-ethylimidazolidine-2,4-dione is sourced from PubChem (CID 52931854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).