2-bromo-2-methyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]propan-1-one

C25H31BrO — CID 22929005

IUPAC2-bromo-2-methyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]propan-1-one
SMILESCCCC1CCC(c2ccc(-c3ccc(C(=O)C(C)(C)Br)cc3)cc2)CC1
InChIInChI=1S/C25H31BrO/c1-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-16-23(17-15-22)24(27)25(2,3)26/h10-19H,4-9H2,1-3H3
InChIKeyLACHSGGVCHLPJS-UHFFFAOYSA-N
MW427.43 g/mol
LogP7.78
Rot. Bonds6

About 2-bromo-2-methyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]propan-1-one

2-bromo-2-methyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]propan-1-one (PubChem CID 22929005) has the molecular formula C25H31BrO and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-bromo-2-methyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-2-methyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]propan-1-one
PubChem CID22929005
Molecular FormulaC25H31BrO
Molecular Weight427.43 g/mol
Exact Mass426.16
IUPAC Name2-bromo-2-methyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]propan-1-one
SMILESCCCC1CCC(c2ccc(-c3ccc(C(=O)C(C)(C)Br)cc3)cc2)CC1
InChIInChI=1S/C25H31BrO/c1-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-16-23(17-15-22)24(27)25(2,3)26/h10-19H,4-9H2,1-3H3
InChIKeyLACHSGGVCHLPJS-UHFFFAOYSA-N
XLogP7.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate
CID 18606933
1-chloro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 118912523
1-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 611152
1-[4-(4-propylcyclohexyl)phenyl]hexane-1,3-dione
CID 20503141
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
1-phenyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 54467761
1-(4-ethylcyclohexyl)-4-(4-propylcyclohexyl)benzene
CID 20538372
1-[4-[4-(4-butylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
CID 20503085
1-bromo-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15135338
1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one
CID 70444896
1-[4-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]phenyl]prop-2-en-1-one
CID 59695799
carbamic acid;1-ethyl-4-(4-propylcyclohexyl)benzene
CID 70401958

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]propan-1-one?
The IUPAC name of 2-bromo-2-methyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]propan-1-one (CID 22929005) is 2-bromo-2-methyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]propan-1-one.
What is the SMILES notation for 2-bromo-2-methyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]propan-1-one?
The canonical SMILES for 2-bromo-2-methyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]propan-1-one is CCCC1CCC(c2ccc(-c3ccc(C(=O)C(C)(C)Br)cc3)cc2)CC1.
What is the InChIKey of 2-bromo-2-methyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]propan-1-one?
The InChIKey is LACHSGGVCHLPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrO/c1-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-16-23(17-15-22)24(27)25(2,3)26/h10-19H,4-9H2,1-3H3.
What are the key properties of 2-bromo-2-methyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]propan-1-one?
2-bromo-2-methyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]propan-1-one has a molecular weight of 427.43 g/mol, XLogP of 7.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]propan-1-one is sourced from PubChem (CID 22929005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).