phenyl 3-(1,3-benzodioxol-5-yl)-2-bromo-3-hydroxypropanoate

C16H13BrO5 — CID 132510243

IUPACphenyl 3-(1,3-benzodioxol-5-yl)-2-bromo-3-hydroxypropanoate
SMILESO=C(Oc1ccccc1)C(Br)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13BrO5/c17-14(16(19)22-11-4-2-1-3-5-11)15(18)10-6-7-12-13(8-10)21-9-20-12/h1-8,14-15,18H,9H2
InChIKeyQGGNEYWNEFVXPJ-UHFFFAOYSA-N
MW365.18 g/mol
LogP2.82
Rot. Bonds4

About phenyl 3-(1,3-benzodioxol-5-yl)-2-bromo-3-hydroxypropanoate

phenyl 3-(1,3-benzodioxol-5-yl)-2-bromo-3-hydroxypropanoate (PubChem CID 132510243) has the molecular formula C16H13BrO5 and a molecular weight of 365.18 g/mol. Its IUPAC name is phenyl 3-(1,3-benzodioxol-5-yl)-2-bromo-3-hydroxypropanoate.

Molecular Properties

Compound Namephenyl 3-(1,3-benzodioxol-5-yl)-2-bromo-3-hydroxypropanoate
PubChem CID132510243
Molecular FormulaC16H13BrO5
Molecular Weight365.18 g/mol
Exact Mass363.99
IUPAC Namephenyl 3-(1,3-benzodioxol-5-yl)-2-bromo-3-hydroxypropanoate
SMILESO=C(Oc1ccccc1)C(Br)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13BrO5/c17-14(16(19)22-11-4-2-1-3-5-11)15(18)10-6-7-12-13(8-10)21-9-20-12/h1-8,14-15,18H,9H2
InChIKeyQGGNEYWNEFVXPJ-UHFFFAOYSA-N
XLogP2.82
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
CID 12792641
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
CID 12779709
methyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 102399191
1,3-benzodioxol-5-yl(bromo)methanol
CID 141431420
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
CID 82348770
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate
CID 8766447
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol
CID 134844140
phenyl N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]carbamate
CID 18574642
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(1,3-benzodioxol-5-yl)-2-bromo-3-hydroxypropanoate?
The IUPAC name of phenyl 3-(1,3-benzodioxol-5-yl)-2-bromo-3-hydroxypropanoate (CID 132510243) is phenyl 3-(1,3-benzodioxol-5-yl)-2-bromo-3-hydroxypropanoate.
What is the SMILES notation for phenyl 3-(1,3-benzodioxol-5-yl)-2-bromo-3-hydroxypropanoate?
The canonical SMILES for phenyl 3-(1,3-benzodioxol-5-yl)-2-bromo-3-hydroxypropanoate is O=C(Oc1ccccc1)C(Br)C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of phenyl 3-(1,3-benzodioxol-5-yl)-2-bromo-3-hydroxypropanoate?
The InChIKey is QGGNEYWNEFVXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO5/c17-14(16(19)22-11-4-2-1-3-5-11)15(18)10-6-7-12-13(8-10)21-9-20-12/h1-8,14-15,18H,9H2.
What are the key properties of phenyl 3-(1,3-benzodioxol-5-yl)-2-bromo-3-hydroxypropanoate?
phenyl 3-(1,3-benzodioxol-5-yl)-2-bromo-3-hydroxypropanoate has a molecular weight of 365.18 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(1,3-benzodioxol-5-yl)-2-bromo-3-hydroxypropanoate is sourced from PubChem (CID 132510243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).