5-[4-(2,3-dihydroxypropoxy)phenyl]-3-[(1R,2R)-1-[4-(2-fluoro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-methoxypropyl]imidazolidine-2,4-dione

C26H28FIN4O6 — CID 67001563

IUPAC5-[4-(2,3-dihydroxypropoxy)phenyl]-3-[(1R,2R)-1-[4-(2-fluoro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-methoxypropyl]imidazolidine-2,4-dione
SMILESCO[C@H](C)[C@@H](c1nc(-c2ccc(I)cc2F)c(C)[nH]1)N1C(=O)NC(c2ccc(OCC(O)CO)cc2)C1=O
InChIInChI=1S/C26H28FIN4O6/c1-13-21(19-9-6-16(28)10-20(19)27)30-24(29-13)23(14(2)37-3)32-25(35)22(31-26(32)36)15-4-7-18(8-5-15)38-12-17(34)11-33/h4-10,14,17,22-23,33-34H,11-12H2,1-3H3,(H,29,30)(H,31,36)/t14-,17?,22?,23+/m1/s1
InChIKeyUJUVVBRJNMYXOF-LGWHRCMSSA-N
MW638.43 g/mol
LogP3.23
Rot. Bonds10

About 5-[4-(2,3-dihydroxypropoxy)phenyl]-3-[(1R,2R)-1-[4-(2-fluoro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-methoxypropyl]imidazolidine-2,4-dione

5-[4-(2,3-dihydroxypropoxy)phenyl]-3-[(1R,2R)-1-[4-(2-fluoro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-methoxypropyl]imidazolidine-2,4-dione (PubChem CID 67001563) has the molecular formula C26H28FIN4O6 and a molecular weight of 638.43 g/mol. Its IUPAC name is 5-[4-(2,3-dihydroxypropoxy)phenyl]-3-[(1R,2R)-1-[4-(2-fluoro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-methoxypropyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[4-(2,3-dihydroxypropoxy)phenyl]-3-[(1R,2R)-1-[4-(2-fluoro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-methoxypropyl]imidazolidine-2,4-dione
PubChem CID67001563
Molecular FormulaC26H28FIN4O6
Molecular Weight638.43 g/mol
Exact Mass638.10
IUPAC Name5-[4-(2,3-dihydroxypropoxy)phenyl]-3-[(1R,2R)-1-[4-(2-fluoro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-methoxypropyl]imidazolidine-2,4-dione
SMILESCO[C@H](C)[C@@H](c1nc(-c2ccc(I)cc2F)c(C)[nH]1)N1C(=O)NC(c2ccc(OCC(O)CO)cc2)C1=O
InChIInChI=1S/C26H28FIN4O6/c1-13-21(19-9-6-16(28)10-20(19)27)30-24(29-13)23(14(2)37-3)32-25(35)22(31-26(32)36)15-4-7-18(8-5-15)38-12-17(34)11-33/h4-10,14,17,22-23,33-34H,11-12H2,1-3H3,(H,29,30)(H,31,36)/t14-,17?,22?,23+/m1/s1
InChIKeyUJUVVBRJNMYXOF-LGWHRCMSSA-N
XLogP3.23
TPSA137.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.43
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-dihydroxypropoxy)phenyl]-3-[(1R,2R)-1-[4-(2-fluoro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-methoxypropyl]imidazolidine-2,4-dione?
The IUPAC name of 5-[4-(2,3-dihydroxypropoxy)phenyl]-3-[(1R,2R)-1-[4-(2-fluoro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-methoxypropyl]imidazolidine-2,4-dione (CID 67001563) is 5-[4-(2,3-dihydroxypropoxy)phenyl]-3-[(1R,2R)-1-[4-(2-fluoro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-methoxypropyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[4-(2,3-dihydroxypropoxy)phenyl]-3-[(1R,2R)-1-[4-(2-fluoro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-methoxypropyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[4-(2,3-dihydroxypropoxy)phenyl]-3-[(1R,2R)-1-[4-(2-fluoro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-methoxypropyl]imidazolidine-2,4-dione is CO[C@H](C)[C@@H](c1nc(-c2ccc(I)cc2F)c(C)[nH]1)N1C(=O)NC(c2ccc(OCC(O)CO)cc2)C1=O.
What is the InChIKey of 5-[4-(2,3-dihydroxypropoxy)phenyl]-3-[(1R,2R)-1-[4-(2-fluoro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-methoxypropyl]imidazolidine-2,4-dione?
The InChIKey is UJUVVBRJNMYXOF-LGWHRCMSSA-N. The full InChI is InChI=1S/C26H28FIN4O6/c1-13-21(19-9-6-16(28)10-20(19)27)30-24(29-13)23(14(2)37-3)32-25(35)22(31-26(32)36)15-4-7-18(8-5-15)38-12-17(34)11-33/h4-10,14,17,22-23,33-34H,11-12H2,1-3H3,(H,29,30)(H,31,36)/t14-,17?,22?,23+/m1/s1.
What are the key properties of 5-[4-(2,3-dihydroxypropoxy)phenyl]-3-[(1R,2R)-1-[4-(2-fluoro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-methoxypropyl]imidazolidine-2,4-dione?
5-[4-(2,3-dihydroxypropoxy)phenyl]-3-[(1R,2R)-1-[4-(2-fluoro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-methoxypropyl]imidazolidine-2,4-dione has a molecular weight of 638.43 g/mol, XLogP of 3.23, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-dihydroxypropoxy)phenyl]-3-[(1R,2R)-1-[4-(2-fluoro-4-iodophenyl)-5-methyl-1H-imidazol-2-yl]-2-methoxypropyl]imidazolidine-2,4-dione is sourced from PubChem (CID 67001563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).