2-bromo-1-[1,4-di(propan-2-yloxy)naphthalen-2-yl]ethanone

C18H21BrO3 — CID 156502627

IUPAC2-bromo-1-[1,4-di(propan-2-yloxy)naphthalen-2-yl]ethanone
SMILESCC(C)Oc1cc(C(=O)CBr)c(OC(C)C)c2ccccc12
InChIInChI=1S/C18H21BrO3/c1-11(2)21-17-9-15(16(20)10-19)18(22-12(3)4)14-8-6-5-7-13(14)17/h5-9,11-12H,10H2,1-4H3
InChIKeyDNNMIYDAEQDUBA-UHFFFAOYSA-N
MW365.27 g/mol
LogP4.99
Rot. Bonds6

About 2-bromo-1-[1,4-di(propan-2-yloxy)naphthalen-2-yl]ethanone

2-bromo-1-[1,4-di(propan-2-yloxy)naphthalen-2-yl]ethanone (PubChem CID 156502627) has the molecular formula C18H21BrO3 and a molecular weight of 365.27 g/mol. Its IUPAC name is 2-bromo-1-[1,4-di(propan-2-yloxy)naphthalen-2-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[1,4-di(propan-2-yloxy)naphthalen-2-yl]ethanone
PubChem CID156502627
Molecular FormulaC18H21BrO3
Molecular Weight365.27 g/mol
Exact Mass364.07
IUPAC Name2-bromo-1-[1,4-di(propan-2-yloxy)naphthalen-2-yl]ethanone
SMILESCC(C)Oc1cc(C(=O)CBr)c(OC(C)C)c2ccccc12
InChIInChI=1S/C18H21BrO3/c1-11(2)21-17-9-15(16(20)10-19)18(22-12(3)4)14-8-6-5-7-13(14)17/h5-9,11-12H,10H2,1-4H3
InChIKeyDNNMIYDAEQDUBA-UHFFFAOYSA-N
XLogP4.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[1,4-di(propan-2-yloxy)naphthalen-2-yl]ethanone?
The IUPAC name of 2-bromo-1-[1,4-di(propan-2-yloxy)naphthalen-2-yl]ethanone (CID 156502627) is 2-bromo-1-[1,4-di(propan-2-yloxy)naphthalen-2-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[1,4-di(propan-2-yloxy)naphthalen-2-yl]ethanone?
The canonical SMILES for 2-bromo-1-[1,4-di(propan-2-yloxy)naphthalen-2-yl]ethanone is CC(C)Oc1cc(C(=O)CBr)c(OC(C)C)c2ccccc12.
What is the InChIKey of 2-bromo-1-[1,4-di(propan-2-yloxy)naphthalen-2-yl]ethanone?
The InChIKey is DNNMIYDAEQDUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO3/c1-11(2)21-17-9-15(16(20)10-19)18(22-12(3)4)14-8-6-5-7-13(14)17/h5-9,11-12H,10H2,1-4H3.
What are the key properties of 2-bromo-1-[1,4-di(propan-2-yloxy)naphthalen-2-yl]ethanone?
2-bromo-1-[1,4-di(propan-2-yloxy)naphthalen-2-yl]ethanone has a molecular weight of 365.27 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[1,4-di(propan-2-yloxy)naphthalen-2-yl]ethanone is sourced from PubChem (CID 156502627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).