7-(1-bromo-2-phenylbutyl)-5-chloro-2,3-dihydro-1-benzofuran

C18H18BrClO — CID 104543945

IUPAC7-(1-bromo-2-phenylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
SMILESCCC(c1ccccc1)C(Br)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C18H18BrClO/c1-2-15(12-6-4-3-5-7-12)17(19)16-11-14(20)10-13-8-9-21-18(13)16/h3-7,10-11,15,17H,2,8-9H2,1H3
InChIKeyCGQYEQNVHJARDC-UHFFFAOYSA-N
MW365.70 g/mol
LogP5.90
Rot. Bonds4

About 7-(1-bromo-2-phenylbutyl)-5-chloro-2,3-dihydro-1-benzofuran

7-(1-bromo-2-phenylbutyl)-5-chloro-2,3-dihydro-1-benzofuran (PubChem CID 104543945) has the molecular formula C18H18BrClO and a molecular weight of 365.70 g/mol. Its IUPAC name is 7-(1-bromo-2-phenylbutyl)-5-chloro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-(1-bromo-2-phenylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
PubChem CID104543945
Molecular FormulaC18H18BrClO
Molecular Weight365.70 g/mol
Exact Mass364.02
IUPAC Name7-(1-bromo-2-phenylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
SMILESCCC(c1ccccc1)C(Br)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C18H18BrClO/c1-2-15(12-6-4-3-5-7-12)17(19)16-11-14(20)10-13-8-9-21-18(13)16/h3-7,10-11,15,17H,2,8-9H2,1H3
InChIKeyCGQYEQNVHJARDC-UHFFFAOYSA-N
XLogP5.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.70
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-(1-bromo-2-phenylbutyl)-5-chloro-2,3-dihydro-1-benzofuran 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

7-(1-bromo-2-methylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104544047
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-phenylmethyl]propan-1-amine
CID 104545696
7-(1-bromo-2-methylpentyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104544057
N-[(2-bromophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
CID 104545592
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-ethylbutan-1-ol
CID 104543070
7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104543990
7-(1-bromooctyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104543944
7-[bromo-(3-chloro-5-methylphenyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544026
7-[bromo(thiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544052
7-[bromo(cyclopropyl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544090
5-chloro-7-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543754
2-(1-bromo-2-phenylbutyl)-4-chloro-1-methoxybenzene
CID 104546500

Frequently Asked Questions

What is the IUPAC name of 7-(1-bromo-2-phenylbutyl)-5-chloro-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-(1-bromo-2-phenylbutyl)-5-chloro-2,3-dihydro-1-benzofuran (CID 104543945) is 7-(1-bromo-2-phenylbutyl)-5-chloro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-(1-bromo-2-phenylbutyl)-5-chloro-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-(1-bromo-2-phenylbutyl)-5-chloro-2,3-dihydro-1-benzofuran is CCC(c1ccccc1)C(Br)c1cc(Cl)cc2c1OCC2.
What is the InChIKey of 7-(1-bromo-2-phenylbutyl)-5-chloro-2,3-dihydro-1-benzofuran?
The InChIKey is CGQYEQNVHJARDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClO/c1-2-15(12-6-4-3-5-7-12)17(19)16-11-14(20)10-13-8-9-21-18(13)16/h3-7,10-11,15,17H,2,8-9H2,1H3.
What are the key properties of 7-(1-bromo-2-phenylbutyl)-5-chloro-2,3-dihydro-1-benzofuran?
7-(1-bromo-2-phenylbutyl)-5-chloro-2,3-dihydro-1-benzofuran has a molecular weight of 365.70 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-bromo-2-phenylbutyl)-5-chloro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104543945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).