1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one

C15H18Br2O2 — CID 81473361

IUPAC1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one
SMILESCc1cc(Br)c(C(=O)CCC2CCCCO2)cc1Br
InChIInChI=1S/C15H18Br2O2/c1-10-8-14(17)12(9-13(10)16)15(18)6-5-11-4-2-3-7-19-11/h8-9,11H,2-7H2,1H3
InChIKeyZXSPZWZPNPTQBU-UHFFFAOYSA-N
MW390.12 g/mol
LogP5.05
Rot. Bonds4

About 1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one

1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one (PubChem CID 81473361) has the molecular formula C15H18Br2O2 and a molecular weight of 390.12 g/mol. Its IUPAC name is 1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one
PubChem CID81473361
Molecular FormulaC15H18Br2O2
Molecular Weight390.12 g/mol
Exact Mass387.97
IUPAC Name1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one
SMILESCc1cc(Br)c(C(=O)CCC2CCCCO2)cc1Br
InChIInChI=1S/C15H18Br2O2/c1-10-8-14(17)12(9-13(10)16)15(18)6-5-11-4-2-3-7-19-11/h8-9,11H,2-7H2,1H3
InChIKeyZXSPZWZPNPTQBU-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.12
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one 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-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 114976829
1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one
CID 65279168
3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one
CID 114975824
1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 63951721
1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one
CID 114965567
1-(3-bromo-5-methylthiophen-2-yl)-3-(oxolan-2-yl)propan-1-one
CID 65279852
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-one
CID 104541265
1-(2,3-difluoro-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 107515192
1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 115785484
N-(4-bromo-2,6-dimethylphenyl)-3-(oxan-2-yl)propanamide
CID 63939813
1-(2-chloro-4-fluoro-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 81045032
1-(3-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65167153

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one?
The IUPAC name of 1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one (CID 81473361) is 1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one.
What is the SMILES notation for 1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one?
The canonical SMILES for 1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one is Cc1cc(Br)c(C(=O)CCC2CCCCO2)cc1Br.
What is the InChIKey of 1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one?
The InChIKey is ZXSPZWZPNPTQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br2O2/c1-10-8-14(17)12(9-13(10)16)15(18)6-5-11-4-2-3-7-19-11/h8-9,11H,2-7H2,1H3.
What are the key properties of 1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one?
1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one has a molecular weight of 390.12 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one is sourced from PubChem (CID 81473361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).