1-(3-bromo-4-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanone

C18H17BrO2 — CID 115798807

IUPAC1-(3-bromo-4-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanone
SMILESCc1ccc(C(=O)CC2CCOc3ccccc32)cc1Br
InChIInChI=1S/C18H17BrO2/c1-12-6-7-14(10-16(12)19)17(20)11-13-8-9-21-18-5-3-2-4-15(13)18/h2-7,10,13H,8-9,11H2,1H3
InChIKeyOODDCXMCEPJVHP-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.90
Rot. Bonds3

About 1-(3-bromo-4-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanone

1-(3-bromo-4-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanone (PubChem CID 115798807) has the molecular formula C18H17BrO2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanone
PubChem CID115798807
Molecular FormulaC18H17BrO2
Molecular Weight345.24 g/mol
Exact Mass344.04
IUPAC Name1-(3-bromo-4-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanone
SMILESCc1ccc(C(=O)CC2CCOc3ccccc32)cc1Br
InChIInChI=1S/C18H17BrO2/c1-12-6-7-14(10-16(12)19)17(20)11-13-8-9-21-18-5-3-2-4-15(13)18/h2-7,10,13H,8-9,11H2,1H3
InChIKeyOODDCXMCEPJVHP-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3-bromo-4-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanone 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

1-(4-bromo-3-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanone
CID 115798746
2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-fluoro-3-methylphenyl)ethanone
CID 104769760
2-(3,4-dihydro-2H-chromen-4-yl)-1-phenylethanone
CID 104769745
2-(3,4-dihydro-2H-chromen-4-yl)-1-(2,4-dimethylphenyl)ethanone
CID 115798919
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080
2-(3,4-dihydro-2H-chromen-4-yl)-1-(2-fluoro-4-methylphenyl)ethanone
CID 115798883
1-(5-bromo-2-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol
CID 115831877
1-(2,6-dichlorophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanone
CID 115798791
4-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbenzamide
CID 115769510
1-(3,4-dihydro-2H-chromen-4-yl)-3-(dimethylamino)propan-2-one
CID 104769876
1-(3,4-dihydro-2H-chromen-4-yl)pentan-2-one
CID 104769754
2-(3,4-dihydro-2H-chromen-4-yl)-1-(5-ethylfuran-2-yl)ethanone
CID 115798762

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanone?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanone (CID 115798807) is 1-(3-bromo-4-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanone?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanone is Cc1ccc(C(=O)CC2CCOc3ccccc32)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanone?
The InChIKey is OODDCXMCEPJVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO2/c1-12-6-7-14(10-16(12)19)17(20)11-13-8-9-21-18-5-3-2-4-15(13)18/h2-7,10,13H,8-9,11H2,1H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanone?
1-(3-bromo-4-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanone has a molecular weight of 345.24 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanone is sourced from PubChem (CID 115798807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).