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

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

(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol (PubChem CID 146603276) has the molecular formula C25H32ClN3O5 and a molecular weight of 490.00 g/mol. Its IUPAC name is (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name	(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol
PubChem CID	146603276
Molecular Formula	C25H32ClN3O5
Molecular Weight	490.00 g/mol
Exact Mass	489.20
IUPAC Name	(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol
SMILES	Cc1c(CO)nnn1C[C@@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@H](O)CCl)cc2)cc1
InChI	InChI=1S/C25H32ClN3O5/c1-17-24(14-30)27-28-29(17)13-21(32)16-34-23-10-6-19(7-11-23)25(2,3)18-4-8-22(9-5-18)33-15-20(31)12-26/h4-11,20-21,30-32H,12-16H2,1-3H3/t20-,21-/m1/s1
InChIKey	MCVYIBRZXZKGBU-NHCUHLMSSA-N
XLogP	2.82
TPSA	109.86 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.00
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol?

The IUPAC name of (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol (CID 146603276) is (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol.

What is the SMILES notation for (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol?

The canonical SMILES for (2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol is Cc1c(CO)nnn1C[C@@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@H](O)CCl)cc2)cc1.

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

The InChIKey is MCVYIBRZXZKGBU-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H32ClN3O5/c1-17-24(14-30)27-28-29(17)13-21(32)16-34-23-10-6-19(7-11-23)25(2,3)18-4-8-22(9-5-18)33-15-20(31)12-26/h4-11,20-21,30-32H,12-16H2,1-3H3/t20-,21-/m1/s1.

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

(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol has a molecular weight of 490.00 g/mol, XLogP of 2.82, 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]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol is sourced from PubChem (CID 146603276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).