1-bromo-8-(2-methoxyethyl)-3-(methoxymethoxy)naphthalene

C15H17BrO3 — CID 170004004

IUPAC1-bromo-8-(2-methoxyethyl)-3-(methoxymethoxy)naphthalene
SMILESCOCCc1cccc2cc(OCOC)cc(Br)c12
InChIInChI=1S/C15H17BrO3/c1-17-7-6-11-4-3-5-12-8-13(19-10-18-2)9-14(16)15(11)12/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyROAAFVYBNCATOF-UHFFFAOYSA-N
MW325.20 g/mol
LogP3.77
Rot. Bonds6

About 1-bromo-8-(2-methoxyethyl)-3-(methoxymethoxy)naphthalene

1-bromo-8-(2-methoxyethyl)-3-(methoxymethoxy)naphthalene (PubChem CID 170004004) has the molecular formula C15H17BrO3 and a molecular weight of 325.20 g/mol. Its IUPAC name is 1-bromo-8-(2-methoxyethyl)-3-(methoxymethoxy)naphthalene.

Molecular Properties

Compound Name1-bromo-8-(2-methoxyethyl)-3-(methoxymethoxy)naphthalene
PubChem CID170004004
Molecular FormulaC15H17BrO3
Molecular Weight325.20 g/mol
Exact Mass324.04
IUPAC Name1-bromo-8-(2-methoxyethyl)-3-(methoxymethoxy)naphthalene
SMILESCOCCc1cccc2cc(OCOC)cc(Br)c12
InChIInChI=1S/C15H17BrO3/c1-17-7-6-11-4-3-5-12-8-13(19-10-18-2)9-14(16)15(11)12/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyROAAFVYBNCATOF-UHFFFAOYSA-N
XLogP3.77
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-8-(2-methoxyethyl)-3-(methoxymethoxy)naphthalene?
The IUPAC name of 1-bromo-8-(2-methoxyethyl)-3-(methoxymethoxy)naphthalene (CID 170004004) is 1-bromo-8-(2-methoxyethyl)-3-(methoxymethoxy)naphthalene.
What is the SMILES notation for 1-bromo-8-(2-methoxyethyl)-3-(methoxymethoxy)naphthalene?
The canonical SMILES for 1-bromo-8-(2-methoxyethyl)-3-(methoxymethoxy)naphthalene is COCCc1cccc2cc(OCOC)cc(Br)c12.
What is the InChIKey of 1-bromo-8-(2-methoxyethyl)-3-(methoxymethoxy)naphthalene?
The InChIKey is ROAAFVYBNCATOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO3/c1-17-7-6-11-4-3-5-12-8-13(19-10-18-2)9-14(16)15(11)12/h3-5,8-9H,6-7,10H2,1-2H3.
What are the key properties of 1-bromo-8-(2-methoxyethyl)-3-(methoxymethoxy)naphthalene?
1-bromo-8-(2-methoxyethyl)-3-(methoxymethoxy)naphthalene has a molecular weight of 325.20 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-8-(2-methoxyethyl)-3-(methoxymethoxy)naphthalene is sourced from PubChem (CID 170004004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).