[3-(2-benzofuran-1-yl)-3-bromopropyl] 4-ethylbenzoate

C20H19BrO3 — CID 71386298

IUPAC[3-(2-benzofuran-1-yl)-3-bromopropyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCCC(Br)c2occ3ccccc23)cc1
InChIInChI=1S/C20H19BrO3/c1-2-14-7-9-15(10-8-14)20(22)23-12-11-18(21)19-17-6-4-3-5-16(17)13-24-19/h3-10,13,18H,2,11-12H2,1H3
InChIKeyJWMBNAVYTPFMQX-UHFFFAOYSA-N
MW387.27 g/mol
LogP5.68
Rot. Bonds6

About [3-(2-benzofuran-1-yl)-3-bromopropyl] 4-ethylbenzoate

[3-(2-benzofuran-1-yl)-3-bromopropyl] 4-ethylbenzoate (PubChem CID 71386298) has the molecular formula C20H19BrO3 and a molecular weight of 387.27 g/mol. Its IUPAC name is [3-(2-benzofuran-1-yl)-3-bromopropyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[3-(2-benzofuran-1-yl)-3-bromopropyl] 4-ethylbenzoate
PubChem CID71386298
Molecular FormulaC20H19BrO3
Molecular Weight387.27 g/mol
Exact Mass386.05
IUPAC Name[3-(2-benzofuran-1-yl)-3-bromopropyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCCC(Br)c2occ3ccccc23)cc1
InChIInChI=1S/C20H19BrO3/c1-2-14-7-9-15(10-8-14)20(22)23-12-11-18(21)19-17-6-4-3-5-16(17)13-24-19/h3-10,13,18H,2,11-12H2,1H3
InChIKeyJWMBNAVYTPFMQX-UHFFFAOYSA-N
XLogP5.68
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.27
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-benzofuran-1-yl)-3-bromopropyl] 4-methylbenzoate
CID 71386299
methyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate
CID 70545400
3-(benzoyloxycarbonylamino)butyl 4-ethylbenzoate
CID 175111457
(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
CID 4985700
methyl 4-[3-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]-3-methylbutyl]benzoate
CID 70481004
(4-oxo-3H-quinazolin-2-yl)methyl 4-ethylbenzoate
CID 135734851
3-propan-2-yloxypentyl benzoate
CID 174507788
(3-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 150191735
4-bromopentyl benzoate
CID 11288720
benzene-1,2-diol;propyl 4-hydroxybenzoate
CID 70157897
bis[3-(4-ethylphenyl)-3-phenylpropyl] carbonate
CID 67180371
[2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate
CID 19742385

Frequently Asked Questions

What is the IUPAC name of [3-(2-benzofuran-1-yl)-3-bromopropyl] 4-ethylbenzoate?
The IUPAC name of [3-(2-benzofuran-1-yl)-3-bromopropyl] 4-ethylbenzoate (CID 71386298) is [3-(2-benzofuran-1-yl)-3-bromopropyl] 4-ethylbenzoate.
What is the SMILES notation for [3-(2-benzofuran-1-yl)-3-bromopropyl] 4-ethylbenzoate?
The canonical SMILES for [3-(2-benzofuran-1-yl)-3-bromopropyl] 4-ethylbenzoate is CCc1ccc(C(=O)OCCC(Br)c2occ3ccccc23)cc1.
What is the InChIKey of [3-(2-benzofuran-1-yl)-3-bromopropyl] 4-ethylbenzoate?
The InChIKey is JWMBNAVYTPFMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrO3/c1-2-14-7-9-15(10-8-14)20(22)23-12-11-18(21)19-17-6-4-3-5-16(17)13-24-19/h3-10,13,18H,2,11-12H2,1H3.
What are the key properties of [3-(2-benzofuran-1-yl)-3-bromopropyl] 4-ethylbenzoate?
[3-(2-benzofuran-1-yl)-3-bromopropyl] 4-ethylbenzoate has a molecular weight of 387.27 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-benzofuran-1-yl)-3-bromopropyl] 4-ethylbenzoate is sourced from PubChem (CID 71386298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).