7-(6-bromo-3-methylhexyl)-1-(2-methoxyethoxy)naphthalene

C20H27BrO2 — CID 174519513

IUPAC7-(6-bromo-3-methylhexyl)-1-(2-methoxyethoxy)naphthalene
SMILESCOCCOc1cccc2ccc(CCC(C)CCCBr)cc12
InChIInChI=1S/C20H27BrO2/c1-16(5-4-12-21)8-9-17-10-11-18-6-3-7-20(19(18)15-17)23-14-13-22-2/h3,6-7,10-11,15-16H,4-5,8-9,12-14H2,1-2H3
InChIKeyNLTXTVKVJNSIPR-UHFFFAOYSA-N
MW379.34 g/mol
LogP5.61
Rot. Bonds10

About 7-(6-bromo-3-methylhexyl)-1-(2-methoxyethoxy)naphthalene

7-(6-bromo-3-methylhexyl)-1-(2-methoxyethoxy)naphthalene (PubChem CID 174519513) has the molecular formula C20H27BrO2 and a molecular weight of 379.34 g/mol. Its IUPAC name is 7-(6-bromo-3-methylhexyl)-1-(2-methoxyethoxy)naphthalene.

Molecular Properties

Compound Name7-(6-bromo-3-methylhexyl)-1-(2-methoxyethoxy)naphthalene
PubChem CID174519513
Molecular FormulaC20H27BrO2
Molecular Weight379.34 g/mol
Exact Mass378.12
IUPAC Name7-(6-bromo-3-methylhexyl)-1-(2-methoxyethoxy)naphthalene
SMILESCOCCOc1cccc2ccc(CCC(C)CCCBr)cc12
InChIInChI=1S/C20H27BrO2/c1-16(5-4-12-21)8-9-17-10-11-18-6-3-7-20(19(18)15-17)23-14-13-22-2/h3,6-7,10-11,15-16H,4-5,8-9,12-14H2,1-2H3
InChIKeyNLTXTVKVJNSIPR-UHFFFAOYSA-N
XLogP5.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.34
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-diethylbenzene;methane;bis(1-(2-methoxyethoxy)naphthalene)
CID 162153615
1-(3-bromo-2-methylpropyl)-2-(2-methoxyethoxy)benzene
CID 104662872
3-(2-bromoethyl)-1-(3-methoxypropoxy)naphthalene
CID 174604990
tert-butyl-[3-[[8-(2-methoxyethoxy)naphthalen-2-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid
CID 87192159
1-(2-methoxyethoxy)-4-(3-methylbutyl)benzene
CID 156727019
1-(4-methylpentoxy)naphthalene
CID 83168126
1-[2-(3-methoxypropoxy)ethoxy]naphthalene
CID 103184395
4-[4-methoxy-3-(3-methoxypropoxy)phenyl]butan-2-amine
CID 118279248
N-(2-methoxyethyl)-3-methyl-5-naphthalen-1-ylpentan-1-amine
CID 65304143
1-(bromomethyl)-3-ethoxy-2-[3-(2-methoxyethoxy)propoxy]benzene
CID 103410402
1-butoxy-6,7-difluoronaphthalene
CID 70812007
1-(bromomethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
CID 60926789

Frequently Asked Questions

What is the IUPAC name of 7-(6-bromo-3-methylhexyl)-1-(2-methoxyethoxy)naphthalene?
The IUPAC name of 7-(6-bromo-3-methylhexyl)-1-(2-methoxyethoxy)naphthalene (CID 174519513) is 7-(6-bromo-3-methylhexyl)-1-(2-methoxyethoxy)naphthalene.
What is the SMILES notation for 7-(6-bromo-3-methylhexyl)-1-(2-methoxyethoxy)naphthalene?
The canonical SMILES for 7-(6-bromo-3-methylhexyl)-1-(2-methoxyethoxy)naphthalene is COCCOc1cccc2ccc(CCC(C)CCCBr)cc12.
What is the InChIKey of 7-(6-bromo-3-methylhexyl)-1-(2-methoxyethoxy)naphthalene?
The InChIKey is NLTXTVKVJNSIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrO2/c1-16(5-4-12-21)8-9-17-10-11-18-6-3-7-20(19(18)15-17)23-14-13-22-2/h3,6-7,10-11,15-16H,4-5,8-9,12-14H2,1-2H3.
What are the key properties of 7-(6-bromo-3-methylhexyl)-1-(2-methoxyethoxy)naphthalene?
7-(6-bromo-3-methylhexyl)-1-(2-methoxyethoxy)naphthalene has a molecular weight of 379.34 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-bromo-3-methylhexyl)-1-(2-methoxyethoxy)naphthalene is sourced from PubChem (CID 174519513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).