1,5-dibromo-2-hexoxy-6-methylnaphthalene

C17H20Br2O — CID 70799714

IUPAC1,5-dibromo-2-hexoxy-6-methylnaphthalene
SMILESCCCCCCOc1ccc2c(Br)c(C)ccc2c1Br
InChIInChI=1S/C17H20Br2O/c1-3-4-5-6-11-20-15-10-9-13-14(17(15)19)8-7-12(2)16(13)18/h7-10H,3-6,11H2,1-2H3
InChIKeyKXWPKMLECZSZSR-UHFFFAOYSA-N
MW400.15 g/mol
LogP6.63
Rot. Bonds6

About 1,5-dibromo-2-hexoxy-6-methylnaphthalene

1,5-dibromo-2-hexoxy-6-methylnaphthalene (PubChem CID 70799714) has the molecular formula C17H20Br2O and a molecular weight of 400.15 g/mol. Its IUPAC name is 1,5-dibromo-2-hexoxy-6-methylnaphthalene.

Molecular Properties

Compound Name1,5-dibromo-2-hexoxy-6-methylnaphthalene
PubChem CID70799714
Molecular FormulaC17H20Br2O
Molecular Weight400.15 g/mol
Exact Mass397.99
IUPAC Name1,5-dibromo-2-hexoxy-6-methylnaphthalene
SMILESCCCCCCOc1ccc2c(Br)c(C)ccc2c1Br
InChIInChI=1S/C17H20Br2O/c1-3-4-5-6-11-20-15-10-9-13-14(17(15)19)8-7-12(2)16(13)18/h7-10H,3-6,11H2,1-2H3
InChIKeyKXWPKMLECZSZSR-UHFFFAOYSA-N
XLogP6.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.15
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,5-dibromo-2-hexoxy-6-methylnaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-2-nonoxynaphthalene
CID 63529773
1,2,3-tribromo-4-hexoxybenzene
CID 19820105
1,8-difluoro-2-hexoxy-7-methylphenanthrene
CID 20821878
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
2-bromo-3-(dibromomethyl)-1,4-dihexoxybenzene
CID 141472485
1,4,5,8-tetrahexoxyanthracene
CID 101142141
1,4-didodecoxynaphthalene
CID 21304164
1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene
CID 21267305
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
1,8-difluoro-2-nonoxy-7-octoxyphenanthrene
CID 21267352
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
bis(1-butoxy-2,3-difluoro-4-methylbenzene);bis(2,3-difluoro-1-hexoxy-4-methylbenzene);bis(2,3-difluoro-1-methyl-4-pentoxybenzene);bis(2,3-difluoro-1-methyl-4-propoxybenzene)
CID 162113743

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2-hexoxy-6-methylnaphthalene?
The IUPAC name of 1,5-dibromo-2-hexoxy-6-methylnaphthalene (CID 70799714) is 1,5-dibromo-2-hexoxy-6-methylnaphthalene.
What is the SMILES notation for 1,5-dibromo-2-hexoxy-6-methylnaphthalene?
The canonical SMILES for 1,5-dibromo-2-hexoxy-6-methylnaphthalene is CCCCCCOc1ccc2c(Br)c(C)ccc2c1Br.
What is the InChIKey of 1,5-dibromo-2-hexoxy-6-methylnaphthalene?
The InChIKey is KXWPKMLECZSZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Br2O/c1-3-4-5-6-11-20-15-10-9-13-14(17(15)19)8-7-12(2)16(13)18/h7-10H,3-6,11H2,1-2H3.
What are the key properties of 1,5-dibromo-2-hexoxy-6-methylnaphthalene?
1,5-dibromo-2-hexoxy-6-methylnaphthalene has a molecular weight of 400.15 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2-hexoxy-6-methylnaphthalene is sourced from PubChem (CID 70799714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).