(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol

About (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol

(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol (PubChem CID 145119625) has the molecular formula C25H31ClIN3O5 and a molecular weight of 615.90 g/mol. Its IUPAC name is (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]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-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol
PubChem CID	145119625
Molecular Formula	C25H31ClIN3O5
Molecular Weight	615.90 g/mol
Exact Mass	615.10
IUPAC Name	(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol
SMILES	Cc1cc(C(C)(C)c2ccc(OC[C@H](O)Cn3nnc(CO)c3I)cc2)ccc1OC[C@H](O)CCl
InChI	InChI=1S/C25H31ClIN3O5/c1-16-10-18(6-9-23(16)35-14-19(32)11-26)25(2,3)17-4-7-21(8-5-17)34-15-20(33)12-30-24(27)22(13-31)28-29-30/h4-10,19-20,31-33H,11-15H2,1-3H3/t19-,20-/m1/s1
InChIKey	VYUIBYOPKNOHGC-WOJBJXKFSA-N
XLogP	3.43
TPSA	109.86 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.90
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]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-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol (CID 145119625) is (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]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-hydroxypropoxy]-3-methylphenyl]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-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol is Cc1cc(C(C)(C)c2ccc(OC[C@H](O)Cn3nnc(CO)c3I)cc2)ccc1OC[C@H](O)CCl.

What is the InChIKey of (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol?

The InChIKey is VYUIBYOPKNOHGC-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H31ClIN3O5/c1-16-10-18(6-9-23(16)35-14-19(32)11-26)25(2,3)17-4-7-21(8-5-17)34-15-20(33)12-30-24(27)22(13-31)28-29-30/h4-10,19-20,31-33H,11-15H2,1-3H3/t19-,20-/m1/s1.

What are the key properties of (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol?

(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol has a molecular weight of 615.90 g/mol, XLogP of 3.43, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol is sourced from PubChem (CID 145119625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).