[2-(3-bromopropyl)-1-benzofuran-3-yl]-phenylmethanone

C18H15BrO2 — CID 11645865

IUPAC[2-(3-bromopropyl)-1-benzofuran-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(CCCBr)oc2ccccc12
InChIInChI=1S/C18H15BrO2/c19-12-6-11-16-17(14-9-4-5-10-15(14)21-16)18(20)13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2
InChIKeyAAVMAXARTXUQLN-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.99
Rot. Bonds5

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

[2-(3-bromopropyl)-1-benzofuran-3-yl]-phenylmethanone (PubChem CID 11645865) has the molecular formula C18H15BrO2 and a molecular weight of 343.22 g/mol. Its IUPAC name is [2-(3-bromopropyl)-1-benzofuran-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-(3-bromopropyl)-1-benzofuran-3-yl]-phenylmethanone
PubChem CID11645865
Molecular FormulaC18H15BrO2
Molecular Weight343.22 g/mol
Exact Mass342.03
IUPAC Name[2-(3-bromopropyl)-1-benzofuran-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(CCCBr)oc2ccccc12
InChIInChI=1S/C18H15BrO2/c19-12-6-11-16-17(14-9-4-5-10-15(14)21-16)18(20)13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2
InChIKeyAAVMAXARTXUQLN-UHFFFAOYSA-N
XLogP4.99
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2-hexyl-1-benzofuran-3-yl)methanone
CID 102288992
ethane;3-[3-(4-hydroxybenzoyl)-1-benzofuran-2-yl]-2,2-dimethylpropanoic acid
CID 142253801
[2-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]-phenylmethanone
CID 139050102
2-(3-bromopropyl)-3-(2-fluorophenyl)chromen-4-one
CID 66579183
2-butyl-N-methyl-1-benzofuran-3-carboxamide
CID 141114520
2-[2,6-dibromo-4-(2-butyl-1-benzofuran-3-carbonyl)phenoxy]-3-phenylpropanoic acid
CID 22596130
(4-hydroxyphenyl)-[2-(2,2,2-trifluoroethyl)-1-benzofuran-3-yl]methanone
CID 139050398
methyl 2-hexyl-1-benzofuran-3-carboxylate
CID 102288995
(2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 141302893
[4-(2-butyl-1-benzofuran-3-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl] acetate
CID 123504444
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
ethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate
CID 18355460

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromopropyl)-1-benzofuran-3-yl]-phenylmethanone?
The IUPAC name of [2-(3-bromopropyl)-1-benzofuran-3-yl]-phenylmethanone (CID 11645865) is [2-(3-bromopropyl)-1-benzofuran-3-yl]-phenylmethanone.
What is the SMILES notation for [2-(3-bromopropyl)-1-benzofuran-3-yl]-phenylmethanone?
The canonical SMILES for [2-(3-bromopropyl)-1-benzofuran-3-yl]-phenylmethanone is O=C(c1ccccc1)c1c(CCCBr)oc2ccccc12.
What is the InChIKey of [2-(3-bromopropyl)-1-benzofuran-3-yl]-phenylmethanone?
The InChIKey is AAVMAXARTXUQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO2/c19-12-6-11-16-17(14-9-4-5-10-15(14)21-16)18(20)13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2.
What are the key properties of [2-(3-bromopropyl)-1-benzofuran-3-yl]-phenylmethanone?
[2-(3-bromopropyl)-1-benzofuran-3-yl]-phenylmethanone has a molecular weight of 343.22 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromopropyl)-1-benzofuran-3-yl]-phenylmethanone is sourced from PubChem (CID 11645865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).