1-(bromomethyl)-4-dodecoxynaphthalene

C23H33BrO — CID 57081805

IUPAC1-(bromomethyl)-4-dodecoxynaphthalene
SMILESCCCCCCCCCCCCOc1ccc(CBr)c2ccccc12
InChIInChI=1S/C23H33BrO/c1-2-3-4-5-6-7-8-9-10-13-18-25-23-17-16-20(19-24)21-14-11-12-15-22(21)23/h11-12,14-17H,2-10,13,18-19H2,1H3
InChIKeyNAKHRPMYISMKQL-UHFFFAOYSA-N
MW405.42 g/mol
LogP8.03
Rot. Bonds13

About 1-(bromomethyl)-4-dodecoxynaphthalene

1-(bromomethyl)-4-dodecoxynaphthalene (PubChem CID 57081805) has the molecular formula C23H33BrO and a molecular weight of 405.42 g/mol. Its IUPAC name is 1-(bromomethyl)-4-dodecoxynaphthalene.

Molecular Properties

Compound Name1-(bromomethyl)-4-dodecoxynaphthalene
PubChem CID57081805
Molecular FormulaC23H33BrO
Molecular Weight405.42 g/mol
Exact Mass404.17
IUPAC Name1-(bromomethyl)-4-dodecoxynaphthalene
SMILESCCCCCCCCCCCCOc1ccc(CBr)c2ccccc12
InChIInChI=1S/C23H33BrO/c1-2-3-4-5-6-7-8-9-10-13-18-25-23-17-16-20(19-24)21-14-11-12-15-22(21)23/h11-12,14-17H,2-10,13,18-19H2,1H3
InChIKeyNAKHRPMYISMKQL-UHFFFAOYSA-N
XLogP8.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-didodecoxynaphthalene
CID 21304164
1-(bromomethyl)-2-dodecoxybenzene
CID 63534495
1,4-dibutoxynaphthalene
CID 22016411
1-(bromomethyl)-2-hexoxynaphthalene
CID 43505804
1-(bromomethyl)-2-decoxy-3-methoxybenzene
CID 63536547
1,4,5,8-tetrahexoxyanthracene
CID 101142141
2-(bromomethyl)-4-methyl-1-nonoxybenzene
CID 63535427
1-(bromomethyl)-2-hexoxy-3-methylbenzene
CID 112614137
1-bromo-2-nonoxynaphthalene
CID 63529773
1-decoxyphenanthrene
CID 140993229
1-(bromomethyl)-3-methyl-2-octoxybenzene
CID 112614072
1,2,3-tridodecoxybenzene
CID 11308140

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-dodecoxynaphthalene?
The IUPAC name of 1-(bromomethyl)-4-dodecoxynaphthalene (CID 57081805) is 1-(bromomethyl)-4-dodecoxynaphthalene.
What is the SMILES notation for 1-(bromomethyl)-4-dodecoxynaphthalene?
The canonical SMILES for 1-(bromomethyl)-4-dodecoxynaphthalene is CCCCCCCCCCCCOc1ccc(CBr)c2ccccc12.
What is the InChIKey of 1-(bromomethyl)-4-dodecoxynaphthalene?
The InChIKey is NAKHRPMYISMKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrO/c1-2-3-4-5-6-7-8-9-10-13-18-25-23-17-16-20(19-24)21-14-11-12-15-22(21)23/h11-12,14-17H,2-10,13,18-19H2,1H3.
What are the key properties of 1-(bromomethyl)-4-dodecoxynaphthalene?
1-(bromomethyl)-4-dodecoxynaphthalene has a molecular weight of 405.42 g/mol, XLogP of 8.03, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-dodecoxynaphthalene is sourced from PubChem (CID 57081805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).