1-bromo-2-[(3,5-dimethoxyphenoxy)methyl]naphthalene

C19H17BrO3 — CID 86225110

IUPAC1-bromo-2-[(3,5-dimethoxyphenoxy)methyl]naphthalene
SMILESCOc1cc(OC)cc(OCc2ccc3ccccc3c2Br)c1
InChIInChI=1S/C19H17BrO3/c1-21-15-9-16(22-2)11-17(10-15)23-12-14-8-7-13-5-3-4-6-18(13)19(14)20/h3-11H,12H2,1-2H3
InChIKeyQEQPBMWOMFZBSJ-UHFFFAOYSA-N
MW373.25 g/mol
LogP5.20
Rot. Bonds5

About 1-bromo-2-[(3,5-dimethoxyphenoxy)methyl]naphthalene

1-bromo-2-[(3,5-dimethoxyphenoxy)methyl]naphthalene (PubChem CID 86225110) has the molecular formula C19H17BrO3 and a molecular weight of 373.25 g/mol. Its IUPAC name is 1-bromo-2-[(3,5-dimethoxyphenoxy)methyl]naphthalene.

Molecular Properties

Compound Name1-bromo-2-[(3,5-dimethoxyphenoxy)methyl]naphthalene
PubChem CID86225110
Molecular FormulaC19H17BrO3
Molecular Weight373.25 g/mol
Exact Mass372.04
IUPAC Name1-bromo-2-[(3,5-dimethoxyphenoxy)methyl]naphthalene
SMILESCOc1cc(OC)cc(OCc2ccc3ccccc3c2Br)c1
InChIInChI=1S/C19H17BrO3/c1-21-15-9-16(22-2)11-17(10-15)23-12-14-8-7-13-5-3-4-6-18(13)19(14)20/h3-11H,12H2,1-2H3
InChIKeyQEQPBMWOMFZBSJ-UHFFFAOYSA-N
XLogP5.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.25
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(3,5-dimethoxyphenoxy)methyl]naphthalene?
The IUPAC name of 1-bromo-2-[(3,5-dimethoxyphenoxy)methyl]naphthalene (CID 86225110) is 1-bromo-2-[(3,5-dimethoxyphenoxy)methyl]naphthalene.
What is the SMILES notation for 1-bromo-2-[(3,5-dimethoxyphenoxy)methyl]naphthalene?
The canonical SMILES for 1-bromo-2-[(3,5-dimethoxyphenoxy)methyl]naphthalene is COc1cc(OC)cc(OCc2ccc3ccccc3c2Br)c1.
What is the InChIKey of 1-bromo-2-[(3,5-dimethoxyphenoxy)methyl]naphthalene?
The InChIKey is QEQPBMWOMFZBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO3/c1-21-15-9-16(22-2)11-17(10-15)23-12-14-8-7-13-5-3-4-6-18(13)19(14)20/h3-11H,12H2,1-2H3.
What are the key properties of 1-bromo-2-[(3,5-dimethoxyphenoxy)methyl]naphthalene?
1-bromo-2-[(3,5-dimethoxyphenoxy)methyl]naphthalene has a molecular weight of 373.25 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(3,5-dimethoxyphenoxy)methyl]naphthalene is sourced from PubChem (CID 86225110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).