2-[[(2S)-3-(4-bromophenoxy)-2-hydroxypropoxy]methyl]prop-2-en-1-ol

C13H17BrO4 — CID 166487020

IUPAC2-[[(2S)-3-(4-bromophenoxy)-2-hydroxypropoxy]methyl]prop-2-en-1-ol
SMILESC=C(CO)COC[C@H](O)COc1ccc(Br)cc1
InChIInChI=1S/C13H17BrO4/c1-10(6-15)7-17-8-12(16)9-18-13-4-2-11(14)3-5-13/h2-5,12,15-16H,1,6-9H2/t12-/m0/s1
InChIKeyGXLVAIDIVDAQPP-LBPRGKRZSA-N
MW317.18 g/mol
LogP1.75
Rot. Bonds8

About 2-[[(2S)-3-(4-bromophenoxy)-2-hydroxypropoxy]methyl]prop-2-en-1-ol

2-[[(2S)-3-(4-bromophenoxy)-2-hydroxypropoxy]methyl]prop-2-en-1-ol (PubChem CID 166487020) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is 2-[[(2S)-3-(4-bromophenoxy)-2-hydroxypropoxy]methyl]prop-2-en-1-ol.

Molecular Properties

Compound Name2-[[(2S)-3-(4-bromophenoxy)-2-hydroxypropoxy]methyl]prop-2-en-1-ol
PubChem CID166487020
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name2-[[(2S)-3-(4-bromophenoxy)-2-hydroxypropoxy]methyl]prop-2-en-1-ol
SMILESC=C(CO)COC[C@H](O)COc1ccc(Br)cc1
InChIInChI=1S/C13H17BrO4/c1-10(6-15)7-17-8-12(16)9-18-13-4-2-11(14)3-5-13/h2-5,12,15-16H,1,6-9H2/t12-/m0/s1
InChIKeyGXLVAIDIVDAQPP-LBPRGKRZSA-N
XLogP1.75
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-3-(4-bromophenoxy)-2-hydroxypropoxy]methyl]prop-2-en-1-ol 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

(2S)-1-(4-bromophenoxy)-3-[(2-methyloxiran-2-yl)methoxy]propan-2-ol
CID 166487178
1-(4-bromophenoxy)-4-methoxybutan-2-ol
CID 117236778
1-(4-bromophenoxy)-3-(3-cyclopropylprop-2-ynoxy)propan-2-ol;ethane
CID 166487040
1-(4-bromophenoxy)-3-(2-ethoxyethylamino)propan-2-ol
CID 54938591
1-(2-hydroxyethoxy)-3-phenoxypropan-2-ol
CID 70425205
1-(4-bromophenoxy)-3-[2-hydroxypropyl(propan-2-yl)amino]propan-2-ol
CID 111107978
(2R)-1-(4-bromophenoxy)-3-(diethylamino)propan-2-ol
CID 26961688
1-(benzylamino)-3-(4-bromophenoxy)propan-2-ol
CID 10359618
1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
CID 46863817
1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53352692
1-(4-aminophenoxy)-3-(3-bromophenoxy)propan-2-ol
CID 62264936
[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-pentan-3-ylazanium
CID 2502096

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-(4-bromophenoxy)-2-hydroxypropoxy]methyl]prop-2-en-1-ol?
The IUPAC name of 2-[[(2S)-3-(4-bromophenoxy)-2-hydroxypropoxy]methyl]prop-2-en-1-ol (CID 166487020) is 2-[[(2S)-3-(4-bromophenoxy)-2-hydroxypropoxy]methyl]prop-2-en-1-ol.
What is the SMILES notation for 2-[[(2S)-3-(4-bromophenoxy)-2-hydroxypropoxy]methyl]prop-2-en-1-ol?
The canonical SMILES for 2-[[(2S)-3-(4-bromophenoxy)-2-hydroxypropoxy]methyl]prop-2-en-1-ol is C=C(CO)COC[C@H](O)COc1ccc(Br)cc1.
What is the InChIKey of 2-[[(2S)-3-(4-bromophenoxy)-2-hydroxypropoxy]methyl]prop-2-en-1-ol?
The InChIKey is GXLVAIDIVDAQPP-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-10(6-15)7-17-8-12(16)9-18-13-4-2-11(14)3-5-13/h2-5,12,15-16H,1,6-9H2/t12-/m0/s1.
What are the key properties of 2-[[(2S)-3-(4-bromophenoxy)-2-hydroxypropoxy]methyl]prop-2-en-1-ol?
2-[[(2S)-3-(4-bromophenoxy)-2-hydroxypropoxy]methyl]prop-2-en-1-ol has a molecular weight of 317.18 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-(4-bromophenoxy)-2-hydroxypropoxy]methyl]prop-2-en-1-ol is sourced from PubChem (CID 166487020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).