(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol

C25H30ClI2N3O4 — CID 160949749

IUPAC(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol
SMILESC[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@H](O)Cn3nnc(CO)c3I)cc2)cc1[123I]
InChIInChI=1S/C25H30ClI2N3O4/c1-16(11-26)14-35-23-9-6-18(10-21(23)27)25(2,3)17-4-7-20(8-5-17)34-15-19(33)12-31-24(28)22(13-32)29-30-31/h4-10,16,19,32-33H,11-15H2,1-3H3/t16-,19-/m1/s1/i27-4
InChIKeyJOVDERPLUHXJHK-YCOSOUKUSA-N
MW721.79 g/mol
LogP5.00
Rot. Bonds12

About (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol

(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol (PubChem CID 160949749) has the molecular formula C25H30ClI2N3O4 and a molecular weight of 721.79 g/mol. Its IUPAC name is (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol
PubChem CID160949749
Molecular FormulaC25H30ClI2N3O4
Molecular Weight721.79 g/mol
Exact Mass721.00
IUPAC Name(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol
SMILESC[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@H](O)Cn3nnc(CO)c3I)cc2)cc1[123I]
InChIInChI=1S/C25H30ClI2N3O4/c1-16(11-26)14-35-23-9-6-18(10-21(23)27)25(2,3)17-4-7-20(8-5-17)34-15-19(33)12-31-24(28)22(13-32)29-30-31/h4-10,16,19,32-33H,11-15H2,1-3H3/t16-,19-/m1/s1/i27-4
InChIKeyJOVDERPLUHXJHK-YCOSOUKUSA-N
XLogP5.00
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.79
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol (CID 160949749) is (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol is C[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@H](O)Cn3nnc(CO)c3I)cc2)cc1[123I].
What is the InChIKey of (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol?
The InChIKey is JOVDERPLUHXJHK-YCOSOUKUSA-N. The full InChI is InChI=1S/C25H30ClI2N3O4/c1-16(11-26)14-35-23-9-6-18(10-21(23)27)25(2,3)17-4-7-20(8-5-17)34-15-19(33)12-31-24(28)22(13-32)29-30-31/h4-10,16,19,32-33H,11-15H2,1-3H3/t16-,19-/m1/s1/i27-4.
What are the key properties of (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol?
(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol has a molecular weight of 721.79 g/mol, XLogP of 5.00, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol is sourced from PubChem (CID 160949749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).