(5S)-3-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione

C16H21ClN2O4 — CID 31570548

IUPAC(5S)-3-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
SMILESCC(C)C[C@@H]1NC(=O)N(C[C@@H](O)COc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H21ClN2O4/c1-10(2)7-14-15(21)19(16(22)18-14)8-12(20)9-23-13-5-3-11(17)4-6-13/h3-6,10,12,14,20H,7-9H2,1-2H3,(H,18,22)/t12-,14+/m1/s1
InChIKeyCXRMUATUAHEOLY-OCCSQVGLSA-N
MW340.81 g/mol
LogP2.05
Rot. Bonds7

About (5S)-3-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione

(5S)-3-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione (PubChem CID 31570548) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is (5S)-3-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
PubChem CID31570548
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name(5S)-3-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
SMILESCC(C)C[C@@H]1NC(=O)N(C[C@@H](O)COc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H21ClN2O4/c1-10(2)7-14-15(21)19(16(22)18-14)8-12(20)9-23-13-5-3-11(17)4-6-13/h3-6,10,12,14,20H,7-9H2,1-2H3,(H,18,22)/t12-,14+/m1/s1
InChIKeyCXRMUATUAHEOLY-OCCSQVGLSA-N
XLogP2.05
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 31570523
(5R)-3-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 31570526
3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 51222984
(5R)-3-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 31570355
(5S)-3-[(4-chlorophenyl)methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 2604902
5-benzyl-3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]imidazolidine-2,4-dione
CID 17489169
(5S)-3-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-5-prop-2-ynylimidazolidine-2,4-dione
CID 100632219
3-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-5-propylimidazolidine-2,4-dione
CID 42942556
(7aR)-2-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 92806988
(3aR,7aS)-2-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98130405
1-(4-chlorophenoxy)-3-cyclobutylpropan-2-ol
CID 105100781
3-[3-(4-chlorophenoxy)-2-hydroxypropyl]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
CID 46796671

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione (CID 31570548) is (5S)-3-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione is CC(C)C[C@@H]1NC(=O)N(C[C@@H](O)COc2ccc(Cl)cc2)C1=O.
What is the InChIKey of (5S)-3-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione?
The InChIKey is CXRMUATUAHEOLY-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-10(2)7-14-15(21)19(16(22)18-14)8-12(20)9-23-13-5-3-11(17)4-6-13/h3-6,10,12,14,20H,7-9H2,1-2H3,(H,18,22)/t12-,14+/m1/s1.
What are the key properties of (5S)-3-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione?
(5S)-3-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione has a molecular weight of 340.81 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5-(2-methylpropyl)imidazolidine-2,4-dione is sourced from PubChem (CID 31570548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).