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

C19H17BrO3 — CID 71386299

IUPAC[3-(2-benzofuran-1-yl)-3-bromopropyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCC(Br)c2occ3ccccc23)cc1
InChIInChI=1S/C19H17BrO3/c1-13-6-8-14(9-7-13)19(21)22-11-10-17(20)18-16-5-3-2-4-15(16)12-23-18/h2-9,12,17H,10-11H2,1H3
InChIKeyRNVXXLBQUJBJRF-UHFFFAOYSA-N
MW373.25 g/mol
LogP5.42
Rot. Bonds5

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

[3-(2-benzofuran-1-yl)-3-bromopropyl] 4-methylbenzoate (PubChem CID 71386299) has the molecular formula C19H17BrO3 and a molecular weight of 373.25 g/mol. Its IUPAC name is [3-(2-benzofuran-1-yl)-3-bromopropyl] 4-methylbenzoate.

Molecular Properties

Compound Name[3-(2-benzofuran-1-yl)-3-bromopropyl] 4-methylbenzoate
PubChem CID71386299
Molecular FormulaC19H17BrO3
Molecular Weight373.25 g/mol
Exact Mass372.04
IUPAC Name[3-(2-benzofuran-1-yl)-3-bromopropyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCC(Br)c2occ3ccccc23)cc1
InChIInChI=1S/C19H17BrO3/c1-13-6-8-14(9-7-13)19(21)22-11-10-17(20)18-16-5-3-2-4-15(16)12-23-18/h2-9,12,17H,10-11H2,1H3
InChIKeyRNVXXLBQUJBJRF-UHFFFAOYSA-N
XLogP5.42
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.25
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-(2-benzofuran-1-yl)-3-bromopropyl] 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(2-benzofuran-1-yl)-3-bromopropyl] 4-ethylbenzoate
CID 71386298
2-carbazol-9-yl-5-[2-(4-methylbenzoyl)oxyethoxy]-5-oxopentanoic acid
CID 58554745
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
[3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate
CID 157120542
(3-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 150191735
methyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate
CID 70545400
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
4-bromopentyl benzoate
CID 11288720
benzyl 4-[(4-methylphenyl)diazenyl]benzoate
CID 155439607
[3-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-hydroxybenzoate
CID 4843468
ethyl 4-(4-ethoxycarbonylphenyl)-5-naphthalen-1-ylfuran-3-carboxylate
CID 71500674

Frequently Asked Questions

What is the IUPAC name of [3-(2-benzofuran-1-yl)-3-bromopropyl] 4-methylbenzoate?
The IUPAC name of [3-(2-benzofuran-1-yl)-3-bromopropyl] 4-methylbenzoate (CID 71386299) is [3-(2-benzofuran-1-yl)-3-bromopropyl] 4-methylbenzoate.
What is the SMILES notation for [3-(2-benzofuran-1-yl)-3-bromopropyl] 4-methylbenzoate?
The canonical SMILES for [3-(2-benzofuran-1-yl)-3-bromopropyl] 4-methylbenzoate is Cc1ccc(C(=O)OCCC(Br)c2occ3ccccc23)cc1.
What is the InChIKey of [3-(2-benzofuran-1-yl)-3-bromopropyl] 4-methylbenzoate?
The InChIKey is RNVXXLBQUJBJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO3/c1-13-6-8-14(9-7-13)19(21)22-11-10-17(20)18-16-5-3-2-4-15(16)12-23-18/h2-9,12,17H,10-11H2,1H3.
What are the key properties of [3-(2-benzofuran-1-yl)-3-bromopropyl] 4-methylbenzoate?
[3-(2-benzofuran-1-yl)-3-bromopropyl] 4-methylbenzoate has a molecular weight of 373.25 g/mol, XLogP of 5.42, 5 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-methylbenzoate is sourced from PubChem (CID 71386299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).