[4-(bromomethyl)-2-propanoyloxyphenyl] propanoate

C13H15BrO4 — CID 22615901

IUPAC[4-(bromomethyl)-2-propanoyloxyphenyl] propanoate
SMILESCCC(=O)Oc1ccc(CBr)cc1OC(=O)CC
InChIInChI=1S/C13H15BrO4/c1-3-12(15)17-10-6-5-9(8-14)7-11(10)18-13(16)4-2/h5-7H,3-4,8H2,1-2H3
InChIKeyFNYNEEJJYZFVLZ-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.21
Rot. Bonds5

About [4-(bromomethyl)-2-propanoyloxyphenyl] propanoate

[4-(bromomethyl)-2-propanoyloxyphenyl] propanoate (PubChem CID 22615901) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is [4-(bromomethyl)-2-propanoyloxyphenyl] propanoate.

Molecular Properties

Compound Name[4-(bromomethyl)-2-propanoyloxyphenyl] propanoate
PubChem CID22615901
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name[4-(bromomethyl)-2-propanoyloxyphenyl] propanoate
SMILESCCC(=O)Oc1ccc(CBr)cc1OC(=O)CC
InChIInChI=1S/C13H15BrO4/c1-3-12(15)17-10-6-5-9(8-14)7-11(10)18-13(16)4-2/h5-7H,3-4,8H2,1-2H3
InChIKeyFNYNEEJJYZFVLZ-UHFFFAOYSA-N
XLogP3.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[2,5-bis(bromomethyl)phenyl] propanoate
CID 134898063
(4-ethyl-2-propanoyloxyphenyl) propanoate
CID 90024003
[4-[(2S)-2,3-diamino-3-oxopropyl]-2-propanoyloxyphenyl] propanoate
CID 24759853
[4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate
CID 76723253
[4-[2-(carbamoylamino)ethyl]-2-propanoyloxyphenyl] propanoate
CID 68919389
(5-bromo-2-methoxyphenyl) propanoate
CID 174969176
[4-(bromomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate
CID 142704760
[4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 18510202
[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-oxoethyl]-2-propanoyloxyphenyl] propanoate
CID 91752056
[(3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 66948102
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 91482488
4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol;[4-[(2R,3S)-2,3-dimethyl-4-[4-(methylcarbamoyloxy)-3-propanoyloxyphenyl]butyl]-2-(methylcarbamoyloxy)phenyl] propanoate;methylimino(oxo)methane
CID 158476401

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)-2-propanoyloxyphenyl] propanoate?
The IUPAC name of [4-(bromomethyl)-2-propanoyloxyphenyl] propanoate (CID 22615901) is [4-(bromomethyl)-2-propanoyloxyphenyl] propanoate.
What is the SMILES notation for [4-(bromomethyl)-2-propanoyloxyphenyl] propanoate?
The canonical SMILES for [4-(bromomethyl)-2-propanoyloxyphenyl] propanoate is CCC(=O)Oc1ccc(CBr)cc1OC(=O)CC.
What is the InChIKey of [4-(bromomethyl)-2-propanoyloxyphenyl] propanoate?
The InChIKey is FNYNEEJJYZFVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-3-12(15)17-10-6-5-9(8-14)7-11(10)18-13(16)4-2/h5-7H,3-4,8H2,1-2H3.
What are the key properties of [4-(bromomethyl)-2-propanoyloxyphenyl] propanoate?
[4-(bromomethyl)-2-propanoyloxyphenyl] propanoate has a molecular weight of 315.16 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)-2-propanoyloxyphenyl] propanoate is sourced from PubChem (CID 22615901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).