(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol

C24H29ClO5 — CID 66562891

IUPAC(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)CCl)cc2)cc1
InChIInChI=1S/C24H29ClO5/c1-4-13-28-15-21(27)17-30-23-11-7-19(8-12-23)24(2,3)18-5-9-22(10-6-18)29-16-20(26)14-25/h1,5-12,20-21,26-27H,13-17H2,2-3H3/t20-,21-/m0/s1
InChIKeyIBFRAENSJVVMDU-SFTDATJTSA-N
MW432.94 g/mol
LogP3.38
Rot. Bonds12

About (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol

(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol (PubChem CID 66562891) has the molecular formula C24H29ClO5 and a molecular weight of 432.94 g/mol. Its IUPAC name is (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
PubChem CID66562891
Molecular FormulaC24H29ClO5
Molecular Weight432.94 g/mol
Exact Mass432.17
IUPAC Name(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)CCl)cc2)cc1
InChIInChI=1S/C24H29ClO5/c1-4-13-28-15-21(27)17-30-23-11-7-19(8-12-23)24(2,3)18-5-9-22(10-6-18)29-16-20(26)14-25/h1,5-12,20-21,26-27H,13-17H2,2-3H3/t20-,21-/m0/s1
InChIKeyIBFRAENSJVVMDU-SFTDATJTSA-N
XLogP3.38
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.94
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 90381403
(2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane
CID 161389101
1-chloro-3-[4-[2-[4-(2-methoxy-3-prop-2-ynoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 123951760
1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 77143240
(2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 66562991
(2S)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 90373843
(2R)-1-[4-[2-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 89035698
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726
4-[(2R)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]butyl hypoiodite
CID 144539245
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;hydrate;hydrochloride
CID 146158255
(2R)-1-[4-[1-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]cyclohexyl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 66563084
(2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89406803

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol (CID 66562891) is (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)CCl)cc2)cc1.
What is the InChIKey of (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is IBFRAENSJVVMDU-SFTDATJTSA-N. The full InChI is InChI=1S/C24H29ClO5/c1-4-13-28-15-21(27)17-30-23-11-7-19(8-12-23)24(2,3)18-5-9-22(10-6-18)29-16-20(26)14-25/h1,5-12,20-21,26-27H,13-17H2,2-3H3/t20-,21-/m0/s1.
What are the key properties of (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol?
(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 432.94 g/mol, XLogP of 3.38, 12 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-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 66562891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).