1-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-yloxidanium

C22H31O5+ — CID 147647017

IUPAC1-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-yloxidanium
SMILESCCC([OH2+])COc1ccc(C(C)(C)c2ccc(OCC(O)CO)cc2)cc1
InChIInChI=1S/C22H30O5/c1-4-18(24)14-26-20-9-5-16(6-10-20)22(2,3)17-7-11-21(12-8-17)27-15-19(25)13-23/h5-12,18-19,23-25H,4,13-15H2,1-3H3/p+1
InChIKeyGITJWJHZTSLTTC-UHFFFAOYSA-O
MW375.49 g/mol
LogP2.63
Rot. Bonds10

About 1-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-yloxidanium

1-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-yloxidanium (PubChem CID 147647017) has the molecular formula C22H31O5+ and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-yloxidanium.

Molecular Properties

Compound Name1-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-yloxidanium
PubChem CID147647017
Molecular FormulaC22H31O5+
Molecular Weight375.49 g/mol
Exact Mass375.22
IUPAC Name1-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-yloxidanium
SMILESCCC([OH2+])COc1ccc(C(C)(C)c2ccc(OCC(O)CO)cc2)cc1
InChIInChI=1S/C22H30O5/c1-4-18(24)14-26-20-9-5-16(6-10-20)22(2,3)17-7-11-21(12-8-17)27-15-19(25)13-23/h5-12,18-19,23-25H,4,13-15H2,1-3H3/p+1
InChIKeyGITJWJHZTSLTTC-UHFFFAOYSA-O
XLogP2.63
TPSA81.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-yloxidanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[2-[4-(2-hydroxyhexoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 91252951
actinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 59110852
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726
3-[4-[2-[4-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 59087331
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;hydrate;hydrochloride
CID 146158255
(2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 89411073
1-[4-[2-[4-(2,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 159432650
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one
CID 22981470
(2R)-1-[4-[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 90381423
ethane;1-[4-[2-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 143919845

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-yloxidanium?
The IUPAC name of 1-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-yloxidanium (CID 147647017) is 1-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-yloxidanium.
What is the SMILES notation for 1-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-yloxidanium?
The canonical SMILES for 1-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-yloxidanium is CCC([OH2+])COc1ccc(C(C)(C)c2ccc(OCC(O)CO)cc2)cc1.
What is the InChIKey of 1-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-yloxidanium?
The InChIKey is GITJWJHZTSLTTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30O5/c1-4-18(24)14-26-20-9-5-16(6-10-20)22(2,3)17-7-11-21(12-8-17)27-15-19(25)13-23/h5-12,18-19,23-25H,4,13-15H2,1-3H3/p+1.
What are the key properties of 1-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-yloxidanium?
1-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-yloxidanium has a molecular weight of 375.49 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-yloxidanium is sourced from PubChem (CID 147647017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).