(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol

C26H36ClIN2O3 — CID 158616508

IUPAC(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol
SMILESC[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)CN3CCNCC3)cc2)cc1I
InChIInChI=1S/C26H36ClIN2O3/c1-19(15-27)17-33-25-9-6-21(14-24(25)28)26(2,3)20-4-7-23(8-5-20)32-18-22(31)16-30-12-10-29-11-13-30/h4-9,14,19,22,29,31H,10-13,15-18H2,1-3H3/t19-,22+/m1/s1
InChIKeyDYUIUOSQTOLJBQ-KNQAVFIVSA-N
MW586.94 g/mol
LogP4.52
Rot. Bonds11

About (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol

(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol (PubChem CID 158616508) has the molecular formula C26H36ClIN2O3 and a molecular weight of 586.94 g/mol. Its IUPAC name is (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol
PubChem CID158616508
Molecular FormulaC26H36ClIN2O3
Molecular Weight586.94 g/mol
Exact Mass586.15
IUPAC Name(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol
SMILESC[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)CN3CCNCC3)cc2)cc1I
InChIInChI=1S/C26H36ClIN2O3/c1-19(15-27)17-33-25-9-6-21(14-24(25)28)26(2,3)20-4-7-23(8-5-20)32-18-22(31)16-30-12-10-29-11-13-30/h4-9,14,19,22,29,31H,10-13,15-18H2,1-3H3/t19-,22+/m1/s1
InChIKeyDYUIUOSQTOLJBQ-KNQAVFIVSA-N
XLogP4.52
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.94
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol (CID 158616508) is (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol is C[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)CN3CCNCC3)cc2)cc1I.
What is the InChIKey of (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol?
The InChIKey is DYUIUOSQTOLJBQ-KNQAVFIVSA-N. The full InChI is InChI=1S/C26H36ClIN2O3/c1-19(15-27)17-33-25-9-6-21(14-24(25)28)26(2,3)20-4-7-23(8-5-20)32-18-22(31)16-30-12-10-29-11-13-30/h4-9,14,19,22,29,31H,10-13,15-18H2,1-3H3/t19-,22+/m1/s1.
What are the key properties of (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol?
(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol has a molecular weight of 586.94 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol is sourced from PubChem (CID 158616508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).