7-bromo-2-(4-cyclohexyl-2-oxobutyl)-3,4-dihydro-2H-naphthalen-1-one

C20H25BrO2 — CID 158528521

IUPAC7-bromo-2-(4-cyclohexyl-2-oxobutyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C(CCC1CCCCC1)CC1CCc2ccc(Br)cc2C1=O
InChIInChI=1S/C20H25BrO2/c21-17-10-9-15-7-8-16(20(23)19(15)13-17)12-18(22)11-6-14-4-2-1-3-5-14/h9-10,13-14,16H,1-8,11-12H2
InChIKeyKLYFDWSFHKWZMR-UHFFFAOYSA-N
MW377.32 g/mol
LogP5.51
Rot. Bonds5

About 7-bromo-2-(4-cyclohexyl-2-oxobutyl)-3,4-dihydro-2H-naphthalen-1-one

7-bromo-2-(4-cyclohexyl-2-oxobutyl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 158528521) has the molecular formula C20H25BrO2 and a molecular weight of 377.32 g/mol. Its IUPAC name is 7-bromo-2-(4-cyclohexyl-2-oxobutyl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name7-bromo-2-(4-cyclohexyl-2-oxobutyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID158528521
Molecular FormulaC20H25BrO2
Molecular Weight377.32 g/mol
Exact Mass376.10
IUPAC Name7-bromo-2-(4-cyclohexyl-2-oxobutyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C(CCC1CCCCC1)CC1CCc2ccc(Br)cc2C1=O
InChIInChI=1S/C20H25BrO2/c21-17-10-9-15-7-8-16(20(23)19(15)13-17)12-18(22)11-6-14-4-2-1-3-5-14/h9-10,13-14,16H,1-8,11-12H2
InChIKeyKLYFDWSFHKWZMR-UHFFFAOYSA-N
XLogP5.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.32
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(4-cyclohexyl-2-oxobutyl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 7-bromo-2-(4-cyclohexyl-2-oxobutyl)-3,4-dihydro-2H-naphthalen-1-one (CID 158528521) is 7-bromo-2-(4-cyclohexyl-2-oxobutyl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 7-bromo-2-(4-cyclohexyl-2-oxobutyl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 7-bromo-2-(4-cyclohexyl-2-oxobutyl)-3,4-dihydro-2H-naphthalen-1-one is O=C(CCC1CCCCC1)CC1CCc2ccc(Br)cc2C1=O.
What is the InChIKey of 7-bromo-2-(4-cyclohexyl-2-oxobutyl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is KLYFDWSFHKWZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrO2/c21-17-10-9-15-7-8-16(20(23)19(15)13-17)12-18(22)11-6-14-4-2-1-3-5-14/h9-10,13-14,16H,1-8,11-12H2.
What are the key properties of 7-bromo-2-(4-cyclohexyl-2-oxobutyl)-3,4-dihydro-2H-naphthalen-1-one?
7-bromo-2-(4-cyclohexyl-2-oxobutyl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 377.32 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(4-cyclohexyl-2-oxobutyl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 158528521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).