(2R,3R)-3-chloro-1,4-bis(3-phenylpropoxy)butan-2-ol

C22H29ClO3 — CID 134933929

IUPAC(2R,3R)-3-chloro-1,4-bis(3-phenylpropoxy)butan-2-ol
SMILESO[C@H](COCCCc1ccccc1)[C@H](Cl)COCCCc1ccccc1
InChIInChI=1S/C22H29ClO3/c23-21(17-25-15-7-13-19-9-3-1-4-10-19)22(24)18-26-16-8-14-20-11-5-2-6-12-20/h1-6,9-12,21-22,24H,7-8,13-18H2/t21-,22-/m1/s1
InChIKeyTZYHFZLDKUUBTL-FGZHOGPDSA-N
MW376.92 g/mol
LogP4.25
Rot. Bonds13

About (2R,3R)-3-chloro-1,4-bis(3-phenylpropoxy)butan-2-ol

(2R,3R)-3-chloro-1,4-bis(3-phenylpropoxy)butan-2-ol (PubChem CID 134933929) has the molecular formula C22H29ClO3 and a molecular weight of 376.92 g/mol. Its IUPAC name is (2R,3R)-3-chloro-1,4-bis(3-phenylpropoxy)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-chloro-1,4-bis(3-phenylpropoxy)butan-2-ol
PubChem CID134933929
Molecular FormulaC22H29ClO3
Molecular Weight376.92 g/mol
Exact Mass376.18
IUPAC Name(2R,3R)-3-chloro-1,4-bis(3-phenylpropoxy)butan-2-ol
SMILESO[C@H](COCCCc1ccccc1)[C@H](Cl)COCCCc1ccccc1
InChIInChI=1S/C22H29ClO3/c23-21(17-25-15-7-13-19-9-3-1-4-10-19)22(24)18-26-16-8-14-20-11-5-2-6-12-20/h1-6,9-12,21-22,24H,7-8,13-18H2/t21-,22-/m1/s1
InChIKeyTZYHFZLDKUUBTL-FGZHOGPDSA-N
XLogP4.25
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.92
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 66597635
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(1R)-2-(3-phenylpropoxy)-1-[(2R)-piperidin-2-yl]ethanol
CID 14201549
1-(3-aminophenyl)-2-(3-phenylpropoxy)ethanol
CID 62268993
1-(2-phenylethoxy)butane-2,3-diol
CID 175116942
(2R)-1-(3-phenylpropoxy)propan-2-amine
CID 15118942
1-[2-[1-phenyl-2-(3-phenylpropoxy)ethoxy]ethoxy]propan-2-ol
CID 58479078
3-phenylpropyl 3-chloro-3-hydroxypropanoate
CID 174637826
8-(8-phenyloctoxy)octylbenzene
CID 56628536
1-cyclopropyl-N-ethyl-2-(3-phenylpropoxy)ethanamine
CID 63908583
1-phenyl-3-(2-phenylethoxy)propan-2-ol
CID 150542863

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-chloro-1,4-bis(3-phenylpropoxy)butan-2-ol?
The IUPAC name of (2R,3R)-3-chloro-1,4-bis(3-phenylpropoxy)butan-2-ol (CID 134933929) is (2R,3R)-3-chloro-1,4-bis(3-phenylpropoxy)butan-2-ol.
What is the SMILES notation for (2R,3R)-3-chloro-1,4-bis(3-phenylpropoxy)butan-2-ol?
The canonical SMILES for (2R,3R)-3-chloro-1,4-bis(3-phenylpropoxy)butan-2-ol is O[C@H](COCCCc1ccccc1)[C@H](Cl)COCCCc1ccccc1.
What is the InChIKey of (2R,3R)-3-chloro-1,4-bis(3-phenylpropoxy)butan-2-ol?
The InChIKey is TZYHFZLDKUUBTL-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H29ClO3/c23-21(17-25-15-7-13-19-9-3-1-4-10-19)22(24)18-26-16-8-14-20-11-5-2-6-12-20/h1-6,9-12,21-22,24H,7-8,13-18H2/t21-,22-/m1/s1.
What are the key properties of (2R,3R)-3-chloro-1,4-bis(3-phenylpropoxy)butan-2-ol?
(2R,3R)-3-chloro-1,4-bis(3-phenylpropoxy)butan-2-ol has a molecular weight of 376.92 g/mol, XLogP of 4.25, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-chloro-1,4-bis(3-phenylpropoxy)butan-2-ol is sourced from PubChem (CID 134933929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).