7-[(5-acetyl-2-bromophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one;1-[4-bromo-3-(bromomethyl)phenyl]ethanone;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one;methane

C39H39Br3O6 — CID 161254568

IUPAC7-[(5-acetyl-2-bromophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one;1-[4-bromo-3-(bromomethyl)phenyl]ethanone;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one;methane
SMILESC.CC(=O)c1ccc(Br)c(CBr)c1.CC(=O)c1ccc(Br)c(COc2ccc3c(c2)C(=O)CCC3)c1.O=C1CCCc2ccc(O)cc21
InChIInChI=1S/C19H17BrO3.C10H10O2.C9H8Br2O.CH4/c1-12(21)14-6-8-18(20)15(9-14)11-23-16-7-5-13-3-2-4-19(22)17(13)10-16;11-8-5-4-7-2-1-3-10(12)9(7)6-8;1-6(12)7-2-3-9(11)8(4-7)5-10;/h5-10H,2-4,11H2,1H3;4-6,11H,1-3H2;2-4H,5H2,1H3;1H4
InChIKeyVBSNZEWZJJRVMH-UHFFFAOYSA-N
MW843.45 g/mol
LogP10.84
Rot. Bonds6

About 7-[(5-acetyl-2-bromophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one;1-[4-bromo-3-(bromomethyl)phenyl]ethanone;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one;methane

7-[(5-acetyl-2-bromophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one;1-[4-bromo-3-(bromomethyl)phenyl]ethanone;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one;methane (PubChem CID 161254568) has the molecular formula C39H39Br3O6 and a molecular weight of 843.45 g/mol. Its IUPAC name is 7-[(5-acetyl-2-bromophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one;1-[4-bromo-3-(bromomethyl)phenyl]ethanone;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one;methane.

Molecular Properties

Compound Name7-[(5-acetyl-2-bromophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one;1-[4-bromo-3-(bromomethyl)phenyl]ethanone;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one;methane
PubChem CID161254568
Molecular FormulaC39H39Br3O6
Molecular Weight843.45 g/mol
Exact Mass840.03
IUPAC Name7-[(5-acetyl-2-bromophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one;1-[4-bromo-3-(bromomethyl)phenyl]ethanone;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one;methane
SMILESC.CC(=O)c1ccc(Br)c(CBr)c1.CC(=O)c1ccc(Br)c(COc2ccc3c(c2)C(=O)CCC3)c1.O=C1CCCc2ccc(O)cc21
InChIInChI=1S/C19H17BrO3.C10H10O2.C9H8Br2O.CH4/c1-12(21)14-6-8-18(20)15(9-14)11-23-16-7-5-13-3-2-4-19(22)17(13)10-16;11-8-5-4-7-2-1-3-10(12)9(7)6-8;1-6(12)7-2-3-9(11)8(4-7)5-10;/h5-10H,2-4,11H2,1H3;4-6,11H,1-3H2;2-4H,5H2,1H3;1H4
InChIKeyVBSNZEWZJJRVMH-UHFFFAOYSA-N
XLogP10.84
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.45
LogP ≤ 510.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[(5-acetyl-2-bromophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one;1-[4-bromo-3-(bromomethyl)phenyl]ethanone;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one;methane with MolForge

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Related Compounds

7-acetyl-3,4-dihydro-2H-naphthalen-1-one
CID 54195655
ethane;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 54451343
7-[(5-bromo-2-iodophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 118573502
7-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 18973211
[4-methyl-3-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxymethyl]phenyl] methanesulfonate
CID 159623550
6-acetyl-3,4-dihydro-2H-naphthalen-1-one
CID 54156435
7-(2-propan-2-yloxyethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 114090636
6-(4-hydroxybutoxy)-2,3-dihydroinden-1-one;6-hydroxy-2,3-dihydroinden-1-one
CID 158200688
7-[(1-methylpyrazol-3-yl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 114090592
6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;6-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 139435678
6-acetyl-7-bromo-3,4-dihydro-2H-naphthalen-1-one
CID 118423588
2-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]butanoic acid
CID 70243662

Frequently Asked Questions

What is the IUPAC name of 7-[(5-acetyl-2-bromophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one;1-[4-bromo-3-(bromomethyl)phenyl]ethanone;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one;methane?
The IUPAC name of 7-[(5-acetyl-2-bromophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one;1-[4-bromo-3-(bromomethyl)phenyl]ethanone;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one;methane (CID 161254568) is 7-[(5-acetyl-2-bromophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one;1-[4-bromo-3-(bromomethyl)phenyl]ethanone;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one;methane.
What is the SMILES notation for 7-[(5-acetyl-2-bromophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one;1-[4-bromo-3-(bromomethyl)phenyl]ethanone;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one;methane?
The canonical SMILES for 7-[(5-acetyl-2-bromophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one;1-[4-bromo-3-(bromomethyl)phenyl]ethanone;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one;methane is C.CC(=O)c1ccc(Br)c(CBr)c1.CC(=O)c1ccc(Br)c(COc2ccc3c(c2)C(=O)CCC3)c1.O=C1CCCc2ccc(O)cc21.
What is the InChIKey of 7-[(5-acetyl-2-bromophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one;1-[4-bromo-3-(bromomethyl)phenyl]ethanone;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one;methane?
The InChIKey is VBSNZEWZJJRVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO3.C10H10O2.C9H8Br2O.CH4/c1-12(21)14-6-8-18(20)15(9-14)11-23-16-7-5-13-3-2-4-19(22)17(13)10-16;11-8-5-4-7-2-1-3-10(12)9(7)6-8;1-6(12)7-2-3-9(11)8(4-7)5-10;/h5-10H,2-4,11H2,1H3;4-6,11H,1-3H2;2-4H,5H2,1H3;1H4.
What are the key properties of 7-[(5-acetyl-2-bromophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one;1-[4-bromo-3-(bromomethyl)phenyl]ethanone;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one;methane?
7-[(5-acetyl-2-bromophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one;1-[4-bromo-3-(bromomethyl)phenyl]ethanone;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one;methane has a molecular weight of 843.45 g/mol, XLogP of 10.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-acetyl-2-bromophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one;1-[4-bromo-3-(bromomethyl)phenyl]ethanone;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one;methane is sourced from PubChem (CID 161254568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).