(3R)-3-(4-chloro-3-methylphenyl)-3-(1-hydroxypropan-2-yloxy)propan-1-ol

C13H19ClO3 — CID 71038690

IUPAC(3R)-3-(4-chloro-3-methylphenyl)-3-(1-hydroxypropan-2-yloxy)propan-1-ol
SMILESCc1cc([C@@H](CCO)OC(C)CO)ccc1Cl
InChIInChI=1S/C13H19ClO3/c1-9-7-11(3-4-12(9)14)13(5-6-15)17-10(2)8-16/h3-4,7,10,13,15-16H,5-6,8H2,1-2H3/t10?,13-/m1/s1
InChIKeyIRRPGFHUAOPRBL-JLOHTSLTSA-N
MW258.74 g/mol
LogP2.47
Rot. Bonds6

About (3R)-3-(4-chloro-3-methylphenyl)-3-(1-hydroxypropan-2-yloxy)propan-1-ol

(3R)-3-(4-chloro-3-methylphenyl)-3-(1-hydroxypropan-2-yloxy)propan-1-ol (PubChem CID 71038690) has the molecular formula C13H19ClO3 and a molecular weight of 258.74 g/mol. Its IUPAC name is (3R)-3-(4-chloro-3-methylphenyl)-3-(1-hydroxypropan-2-yloxy)propan-1-ol.

Molecular Properties

Compound Name(3R)-3-(4-chloro-3-methylphenyl)-3-(1-hydroxypropan-2-yloxy)propan-1-ol
PubChem CID71038690
Molecular FormulaC13H19ClO3
Molecular Weight258.74 g/mol
Exact Mass258.10
IUPAC Name(3R)-3-(4-chloro-3-methylphenyl)-3-(1-hydroxypropan-2-yloxy)propan-1-ol
SMILESCc1cc([C@@H](CCO)OC(C)CO)ccc1Cl
InChIInChI=1S/C13H19ClO3/c1-9-7-11(3-4-12(9)14)13(5-6-15)17-10(2)8-16/h3-4,7,10,13,15-16H,5-6,8H2,1-2H3/t10?,13-/m1/s1
InChIKeyIRRPGFHUAOPRBL-JLOHTSLTSA-N
XLogP2.47
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.74
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chloro-3-methylphenyl)-3-(1-hydroxypropan-2-yloxy)propan-1-ol?
The IUPAC name of (3R)-3-(4-chloro-3-methylphenyl)-3-(1-hydroxypropan-2-yloxy)propan-1-ol (CID 71038690) is (3R)-3-(4-chloro-3-methylphenyl)-3-(1-hydroxypropan-2-yloxy)propan-1-ol.
What is the SMILES notation for (3R)-3-(4-chloro-3-methylphenyl)-3-(1-hydroxypropan-2-yloxy)propan-1-ol?
The canonical SMILES for (3R)-3-(4-chloro-3-methylphenyl)-3-(1-hydroxypropan-2-yloxy)propan-1-ol is Cc1cc([C@@H](CCO)OC(C)CO)ccc1Cl.
What is the InChIKey of (3R)-3-(4-chloro-3-methylphenyl)-3-(1-hydroxypropan-2-yloxy)propan-1-ol?
The InChIKey is IRRPGFHUAOPRBL-JLOHTSLTSA-N. The full InChI is InChI=1S/C13H19ClO3/c1-9-7-11(3-4-12(9)14)13(5-6-15)17-10(2)8-16/h3-4,7,10,13,15-16H,5-6,8H2,1-2H3/t10?,13-/m1/s1.
What are the key properties of (3R)-3-(4-chloro-3-methylphenyl)-3-(1-hydroxypropan-2-yloxy)propan-1-ol?
(3R)-3-(4-chloro-3-methylphenyl)-3-(1-hydroxypropan-2-yloxy)propan-1-ol has a molecular weight of 258.74 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chloro-3-methylphenyl)-3-(1-hydroxypropan-2-yloxy)propan-1-ol is sourced from PubChem (CID 71038690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).