4,4-dibenzyl-1,1-dibromo-3H-naphthalen-2-one

C24H20Br2O — CID 14120207

IUPAC4,4-dibenzyl-1,1-dibromo-3H-naphthalen-2-one
SMILESO=C1CC(Cc2ccccc2)(Cc2ccccc2)c2ccccc2C1(Br)Br
InChIInChI=1S/C24H20Br2O/c25-24(26)21-14-8-7-13-20(21)23(17-22(24)27,15-18-9-3-1-4-10-18)16-19-11-5-2-6-12-19/h1-14H,15-17H2
InChIKeyATKKBYFTUNCDPV-UHFFFAOYSA-N
MW484.23 g/mol
LogP6.33
Rot. Bonds4

About 4,4-dibenzyl-1,1-dibromo-3H-naphthalen-2-one

4,4-dibenzyl-1,1-dibromo-3H-naphthalen-2-one (PubChem CID 14120207) has the molecular formula C24H20Br2O and a molecular weight of 484.23 g/mol. Its IUPAC name is 4,4-dibenzyl-1,1-dibromo-3H-naphthalen-2-one.

Molecular Properties

Compound Name4,4-dibenzyl-1,1-dibromo-3H-naphthalen-2-one
PubChem CID14120207
Molecular FormulaC24H20Br2O
Molecular Weight484.23 g/mol
Exact Mass481.99
IUPAC Name4,4-dibenzyl-1,1-dibromo-3H-naphthalen-2-one
SMILESO=C1CC(Cc2ccccc2)(Cc2ccccc2)c2ccccc2C1(Br)Br
InChIInChI=1S/C24H20Br2O/c25-24(26)21-14-8-7-13-20(21)23(17-22(24)27,15-18-9-3-1-4-10-18)16-19-11-5-2-6-12-19/h1-14H,15-17H2
InChIKeyATKKBYFTUNCDPV-UHFFFAOYSA-N
XLogP6.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.23
LogP ≤ 56.33
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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dibenzyl-1,1-dibromo-3H-naphthalen-2-one?
The IUPAC name of 4,4-dibenzyl-1,1-dibromo-3H-naphthalen-2-one (CID 14120207) is 4,4-dibenzyl-1,1-dibromo-3H-naphthalen-2-one.
What is the SMILES notation for 4,4-dibenzyl-1,1-dibromo-3H-naphthalen-2-one?
The canonical SMILES for 4,4-dibenzyl-1,1-dibromo-3H-naphthalen-2-one is O=C1CC(Cc2ccccc2)(Cc2ccccc2)c2ccccc2C1(Br)Br.
What is the InChIKey of 4,4-dibenzyl-1,1-dibromo-3H-naphthalen-2-one?
The InChIKey is ATKKBYFTUNCDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Br2O/c25-24(26)21-14-8-7-13-20(21)23(17-22(24)27,15-18-9-3-1-4-10-18)16-19-11-5-2-6-12-19/h1-14H,15-17H2.
What are the key properties of 4,4-dibenzyl-1,1-dibromo-3H-naphthalen-2-one?
4,4-dibenzyl-1,1-dibromo-3H-naphthalen-2-one has a molecular weight of 484.23 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dibenzyl-1,1-dibromo-3H-naphthalen-2-one is sourced from PubChem (CID 14120207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).