2-(3,4-dihydroxyphenyl)ethyl 4-(bromomethyl)benzoate

C16H15BrO4 — CID 121459680

IUPAC2-(3,4-dihydroxyphenyl)ethyl 4-(bromomethyl)benzoate
SMILESO=C(OCCc1ccc(O)c(O)c1)c1ccc(CBr)cc1
InChIInChI=1S/C16H15BrO4/c17-10-12-1-4-13(5-2-12)16(20)21-8-7-11-3-6-14(18)15(19)9-11/h1-6,9,18-19H,7-8,10H2
InChIKeyRGXGDSBCTUQQFN-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.39
Rot. Bonds5

About 2-(3,4-dihydroxyphenyl)ethyl 4-(bromomethyl)benzoate

2-(3,4-dihydroxyphenyl)ethyl 4-(bromomethyl)benzoate (PubChem CID 121459680) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)ethyl 4-(bromomethyl)benzoate.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)ethyl 4-(bromomethyl)benzoate
PubChem CID121459680
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Name2-(3,4-dihydroxyphenyl)ethyl 4-(bromomethyl)benzoate
SMILESO=C(OCCc1ccc(O)c(O)c1)c1ccc(CBr)cc1
InChIInChI=1S/C16H15BrO4/c17-10-12-1-4-13(5-2-12)16(20)21-8-7-11-3-6-14(18)15(19)9-11/h1-6,9,18-19H,7-8,10H2
InChIKeyRGXGDSBCTUQQFN-UHFFFAOYSA-N
XLogP3.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-4-hydroxyphenyl)ethyl benzoate
CID 11278672
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
ethane;2-(4-hydroxyphenyl)ethyl 4-hydroxybenzoate
CID 162013248
[4-(bromomethyl)benzoyl] 4-(bromomethyl)benzenecarboperoxoate
CID 19792326
2-(4-prop-1-en-2-ylphenyl)ethyl 4-prop-1-en-2-ylbenzoate
CID 162070646
2-phenylethyl 4-hydroxybenzoate
CID 11977778
2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate
CID 90192242
2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate
CID 138558195
2-(4-chlorophenyl)ethyl 4-(4-hydroxyphenyl)benzoate
CID 22287065
10-hydroxydecyl 3,4-dihydroxybenzoate
CID 176884510
2-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 4-fluorobenzoate
CID 67213740
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(4-fluorobenzoyl)oxyethylamino]propanoic acid
CID 67213671

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl 4-(bromomethyl)benzoate?
The IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl 4-(bromomethyl)benzoate (CID 121459680) is 2-(3,4-dihydroxyphenyl)ethyl 4-(bromomethyl)benzoate.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)ethyl 4-(bromomethyl)benzoate?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)ethyl 4-(bromomethyl)benzoate is O=C(OCCc1ccc(O)c(O)c1)c1ccc(CBr)cc1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)ethyl 4-(bromomethyl)benzoate?
The InChIKey is RGXGDSBCTUQQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4/c17-10-12-1-4-13(5-2-12)16(20)21-8-7-11-3-6-14(18)15(19)9-11/h1-6,9,18-19H,7-8,10H2.
What are the key properties of 2-(3,4-dihydroxyphenyl)ethyl 4-(bromomethyl)benzoate?
2-(3,4-dihydroxyphenyl)ethyl 4-(bromomethyl)benzoate has a molecular weight of 351.20 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)ethyl 4-(bromomethyl)benzoate is sourced from PubChem (CID 121459680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).