(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol

C24H30ClN3O3 — CID 167545479

IUPAC(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol
SMILESC[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)Cn3ccnn3)cc2)cc1
InChIInChI=1S/C24H30ClN3O3/c1-18(14-25)16-30-22-8-4-19(5-9-22)24(2,3)20-6-10-23(11-7-20)31-17-21(29)15-28-13-12-26-27-28/h4-13,18,21,29H,14-17H2,1-3H3/t18-,21+/m1/s1
InChIKeyNDZPFTCQSBXVCH-NQIIRXRSSA-N
MW443.98 g/mol
LogP4.30
Rot. Bonds11

About (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol

(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol (PubChem CID 167545479) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol
PubChem CID167545479
Molecular FormulaC24H30ClN3O3
Molecular Weight443.98 g/mol
Exact Mass443.20
IUPAC Name(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol
SMILESC[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)Cn3ccnn3)cc2)cc1
InChIInChI=1S/C24H30ClN3O3/c1-18(14-25)16-30-22-8-4-19(5-9-22)24(2,3)20-6-10-23(11-7-20)31-17-21(29)15-28-13-12-26-27-28/h4-13,18,21,29H,14-17H2,1-3H3/t18-,21+/m1/s1
InChIKeyNDZPFTCQSBXVCH-NQIIRXRSSA-N
XLogP4.30
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol
CID 167186105
(2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 89411073
(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol
CID 162032939
1-[4-[2-[3-chloro-4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol
CID 159537200
(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-(123I)iodophenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol
CID 161207010
(2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol
CID 158815516
(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 90381403
1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)triazol-1-yl]propan-2-ol
CID 121483783
(2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-iodotriazol-1-yl]propan-2-ol
CID 158998138
(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol
CID 118052736
(2S)-1-[4-[2-[3-bromo-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol
CID 160551273
(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol
CID 160668259

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol (CID 167545479) is (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol is C[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)Cn3ccnn3)cc2)cc1.
What is the InChIKey of (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol?
The InChIKey is NDZPFTCQSBXVCH-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c1-18(14-25)16-30-22-8-4-19(5-9-22)24(2,3)20-6-10-23(11-7-20)31-17-21(29)15-28-13-12-26-27-28/h4-13,18,21,29H,14-17H2,1-3H3/t18-,21+/m1/s1.
What are the key properties of (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol?
(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol has a molecular weight of 443.98 g/mol, XLogP of 4.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol is sourced from PubChem (CID 167545479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).