[3-(3,4-dibromophenoxy)-2-hydroxypropyl] prop-2-enoate

C12H12Br2O4 — CID 101144744

IUPAC[3-(3,4-dibromophenoxy)-2-hydroxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1ccc(Br)c(Br)c1
InChIInChI=1S/C12H12Br2O4/c1-2-12(16)18-7-8(15)6-17-9-3-4-10(13)11(14)5-9/h2-5,8,15H,1,6-7H2
InChIKeyPHAFXPGFDZZPQQ-UHFFFAOYSA-N
MW380.03 g/mol
LogP2.68
Rot. Bonds6

About [3-(3,4-dibromophenoxy)-2-hydroxypropyl] prop-2-enoate

[3-(3,4-dibromophenoxy)-2-hydroxypropyl] prop-2-enoate (PubChem CID 101144744) has the molecular formula C12H12Br2O4 and a molecular weight of 380.03 g/mol. Its IUPAC name is [3-(3,4-dibromophenoxy)-2-hydroxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(3,4-dibromophenoxy)-2-hydroxypropyl] prop-2-enoate
PubChem CID101144744
Molecular FormulaC12H12Br2O4
Molecular Weight380.03 g/mol
Exact Mass377.91
IUPAC Name[3-(3,4-dibromophenoxy)-2-hydroxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1ccc(Br)c(Br)c1
InChIInChI=1S/C12H12Br2O4/c1-2-12(16)18-7-8(15)6-17-9-3-4-10(13)11(14)5-9/h2-5,8,15H,1,6-7H2
InChIKeyPHAFXPGFDZZPQQ-UHFFFAOYSA-N
XLogP2.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.03
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-3-naphthalen-2-yloxypropyl) prop-2-enoate
CID 58021551
[3-(4-fluorophenoxy)-2-hydroxypropyl] prop-2-enoate
CID 139559416
[2-hydroxy-3-[3-(2-hydroxy-3-prop-2-enoyloxypropoxy)-5-[1,2,2-tris[3,5-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-enoate
CID 59476740
[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate
CID 23517808
[2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate
CID 118443194
[3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 166781676
[3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 58121998
[(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate
CID 98048093
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate
CID 59459893
[3-[3-carbazol-9-yl-5-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 171607196
(2-hydroxy-3-phenoxypropyl) prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 91047100
[2-hydroxy-3-[4-[4-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]-2-adamantyl]phenoxy]propyl] prop-2-enoate
CID 123862945

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dibromophenoxy)-2-hydroxypropyl] prop-2-enoate?
The IUPAC name of [3-(3,4-dibromophenoxy)-2-hydroxypropyl] prop-2-enoate (CID 101144744) is [3-(3,4-dibromophenoxy)-2-hydroxypropyl] prop-2-enoate.
What is the SMILES notation for [3-(3,4-dibromophenoxy)-2-hydroxypropyl] prop-2-enoate?
The canonical SMILES for [3-(3,4-dibromophenoxy)-2-hydroxypropyl] prop-2-enoate is C=CC(=O)OCC(O)COc1ccc(Br)c(Br)c1.
What is the InChIKey of [3-(3,4-dibromophenoxy)-2-hydroxypropyl] prop-2-enoate?
The InChIKey is PHAFXPGFDZZPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2O4/c1-2-12(16)18-7-8(15)6-17-9-3-4-10(13)11(14)5-9/h2-5,8,15H,1,6-7H2.
What are the key properties of [3-(3,4-dibromophenoxy)-2-hydroxypropyl] prop-2-enoate?
[3-(3,4-dibromophenoxy)-2-hydroxypropyl] prop-2-enoate has a molecular weight of 380.03 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dibromophenoxy)-2-hydroxypropyl] prop-2-enoate is sourced from PubChem (CID 101144744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).