bis(3-bromo-6,7-dimethoxy-1H-naphthalen-2-one);methane

C26H30Br2O6 — CID 157147537

IUPACbis(3-bromo-6,7-dimethoxy-1H-naphthalen-2-one);methane
SMILESC.C.COc1cc2c(cc1OC)CC(=O)C(Br)=C2.COc1cc2c(cc1OC)CC(=O)C(Br)=C2
InChIInChI=1S/2C12H11BrO3.2CH4/c2*1-15-11-5-7-3-9(13)10(14)4-8(7)6-12(11)16-2;;/h2*3,5-6H,4H2,1-2H3;2*1H4
InChIKeyAKWKAYYAGYCNCN-UHFFFAOYSA-N
MW598.33 g/mol
LogP6.40
Rot. Bonds4

About bis(3-bromo-6,7-dimethoxy-1H-naphthalen-2-one);methane

bis(3-bromo-6,7-dimethoxy-1H-naphthalen-2-one);methane (PubChem CID 157147537) has the molecular formula C26H30Br2O6 and a molecular weight of 598.33 g/mol. Its IUPAC name is bis(3-bromo-6,7-dimethoxy-1H-naphthalen-2-one);methane.

Molecular Properties

Compound Namebis(3-bromo-6,7-dimethoxy-1H-naphthalen-2-one);methane
PubChem CID157147537
Molecular FormulaC26H30Br2O6
Molecular Weight598.33 g/mol
Exact Mass596.04
IUPAC Namebis(3-bromo-6,7-dimethoxy-1H-naphthalen-2-one);methane
SMILESC.C.COc1cc2c(cc1OC)CC(=O)C(Br)=C2.COc1cc2c(cc1OC)CC(=O)C(Br)=C2
InChIInChI=1S/2C12H11BrO3.2CH4/c2*1-15-11-5-7-3-9(13)10(14)4-8(7)6-12(11)16-2;;/h2*3,5-6H,4H2,1-2H3;2*1H4
InChIKeyAKWKAYYAGYCNCN-UHFFFAOYSA-N
XLogP6.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.33
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

5,6,13,14-tetramethoxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
CID 628542
5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione
CID 10752785
6,7-dimethoxy-3-methyl-1,2-dihydronaphthalene
CID 10703379
(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxylic acid
CID 10106763
4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine
CID 11572611
6-bromo-7-methoxy-3,4-dihydro-1H-naphthalen-2-one
CID 77230927
7,8-dimethoxy-2-methyl-1H-2-benzazepin-3-one
CID 12027017
3,7-dimethoxy-1H-naphthalen-2-one
CID 142704894
10,11-dimethoxy-8,14-dihydro-7H-isoquinolino[2,3-c][3]benzazepin-5-one
CID 102396971
3-(3-hydroxypropyl)-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 90268326
3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)propylchloranium
CID 144748292
7,8-dimethoxy-3-pentyl-1H-3-benzazepin-2-one
CID 123825761

Frequently Asked Questions

What is the IUPAC name of bis(3-bromo-6,7-dimethoxy-1H-naphthalen-2-one);methane?
The IUPAC name of bis(3-bromo-6,7-dimethoxy-1H-naphthalen-2-one);methane (CID 157147537) is bis(3-bromo-6,7-dimethoxy-1H-naphthalen-2-one);methane.
What is the SMILES notation for bis(3-bromo-6,7-dimethoxy-1H-naphthalen-2-one);methane?
The canonical SMILES for bis(3-bromo-6,7-dimethoxy-1H-naphthalen-2-one);methane is C.C.COc1cc2c(cc1OC)CC(=O)C(Br)=C2.COc1cc2c(cc1OC)CC(=O)C(Br)=C2.
What is the InChIKey of bis(3-bromo-6,7-dimethoxy-1H-naphthalen-2-one);methane?
The InChIKey is AKWKAYYAGYCNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H11BrO3.2CH4/c2*1-15-11-5-7-3-9(13)10(14)4-8(7)6-12(11)16-2;;/h2*3,5-6H,4H2,1-2H3;2*1H4.
What are the key properties of bis(3-bromo-6,7-dimethoxy-1H-naphthalen-2-one);methane?
bis(3-bromo-6,7-dimethoxy-1H-naphthalen-2-one);methane has a molecular weight of 598.33 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-bromo-6,7-dimethoxy-1H-naphthalen-2-one);methane is sourced from PubChem (CID 157147537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).