2-bromo-6-methoxy-1-(methoxymethoxy)-3-propan-2-ylnaphthalene

C16H19BrO3 — CID 68537262

IUPAC2-bromo-6-methoxy-1-(methoxymethoxy)-3-propan-2-ylnaphthalene
SMILESCOCOc1c(Br)c(C(C)C)cc2cc(OC)ccc12
InChIInChI=1S/C16H19BrO3/c1-10(2)14-8-11-7-12(19-4)5-6-13(11)16(15(14)17)20-9-18-3/h5-8,10H,9H2,1-4H3
InChIKeyKYNFEYZBMDHZSA-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.72
Rot. Bonds5

About 2-bromo-6-methoxy-1-(methoxymethoxy)-3-propan-2-ylnaphthalene

2-bromo-6-methoxy-1-(methoxymethoxy)-3-propan-2-ylnaphthalene (PubChem CID 68537262) has the molecular formula C16H19BrO3 and a molecular weight of 339.23 g/mol. Its IUPAC name is 2-bromo-6-methoxy-1-(methoxymethoxy)-3-propan-2-ylnaphthalene.

Molecular Properties

Compound Name2-bromo-6-methoxy-1-(methoxymethoxy)-3-propan-2-ylnaphthalene
PubChem CID68537262
Molecular FormulaC16H19BrO3
Molecular Weight339.23 g/mol
Exact Mass338.05
IUPAC Name2-bromo-6-methoxy-1-(methoxymethoxy)-3-propan-2-ylnaphthalene
SMILESCOCOc1c(Br)c(C(C)C)cc2cc(OC)ccc12
InChIInChI=1S/C16H19BrO3/c1-10(2)14-8-11-7-12(19-4)5-6-13(11)16(15(14)17)20-9-18-3/h5-8,10H,9H2,1-4H3
InChIKeyKYNFEYZBMDHZSA-UHFFFAOYSA-N
XLogP4.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.72
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 2-bromo-6-methoxy-1-(methoxymethoxy)-3-propan-2-ylnaphthalene?
The IUPAC name of 2-bromo-6-methoxy-1-(methoxymethoxy)-3-propan-2-ylnaphthalene (CID 68537262) is 2-bromo-6-methoxy-1-(methoxymethoxy)-3-propan-2-ylnaphthalene.
What is the SMILES notation for 2-bromo-6-methoxy-1-(methoxymethoxy)-3-propan-2-ylnaphthalene?
The canonical SMILES for 2-bromo-6-methoxy-1-(methoxymethoxy)-3-propan-2-ylnaphthalene is COCOc1c(Br)c(C(C)C)cc2cc(OC)ccc12.
What is the InChIKey of 2-bromo-6-methoxy-1-(methoxymethoxy)-3-propan-2-ylnaphthalene?
The InChIKey is KYNFEYZBMDHZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO3/c1-10(2)14-8-11-7-12(19-4)5-6-13(11)16(15(14)17)20-9-18-3/h5-8,10H,9H2,1-4H3.
What are the key properties of 2-bromo-6-methoxy-1-(methoxymethoxy)-3-propan-2-ylnaphthalene?
2-bromo-6-methoxy-1-(methoxymethoxy)-3-propan-2-ylnaphthalene has a molecular weight of 339.23 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxy-1-(methoxymethoxy)-3-propan-2-ylnaphthalene is sourced from PubChem (CID 68537262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).