4-bromo-1-(2-methoxynaphthalen-1-yl)butane-1,2-diol

C15H17BrO3 — CID 171892817

IUPAC4-bromo-1-(2-methoxynaphthalen-1-yl)butane-1,2-diol
SMILESCOc1ccc2ccccc2c1C(O)C(O)CCBr
InChIInChI=1S/C15H17BrO3/c1-19-13-7-6-10-4-2-3-5-11(10)14(13)15(18)12(17)8-9-16/h2-7,12,15,17-18H,8-9H2,1H3
InChIKeyNNZOOIFIECMSIJ-UHFFFAOYSA-N
MW325.20 g/mol
LogP3.03
Rot. Bonds5

About 4-bromo-1-(2-methoxynaphthalen-1-yl)butane-1,2-diol

4-bromo-1-(2-methoxynaphthalen-1-yl)butane-1,2-diol (PubChem CID 171892817) has the molecular formula C15H17BrO3 and a molecular weight of 325.20 g/mol. Its IUPAC name is 4-bromo-1-(2-methoxynaphthalen-1-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(2-methoxynaphthalen-1-yl)butane-1,2-diol
PubChem CID171892817
Molecular FormulaC15H17BrO3
Molecular Weight325.20 g/mol
Exact Mass324.04
IUPAC Name4-bromo-1-(2-methoxynaphthalen-1-yl)butane-1,2-diol
SMILESCOc1ccc2ccccc2c1C(O)C(O)CCBr
InChIInChI=1S/C15H17BrO3/c1-19-13-7-6-10-4-2-3-5-11(10)14(13)15(18)12(17)8-9-16/h2-7,12,15,17-18H,8-9H2,1H3
InChIKeyNNZOOIFIECMSIJ-UHFFFAOYSA-N
XLogP3.03
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-methoxynaphthalen-1-yl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(2-methoxynaphthalen-1-yl)butane-1,2-diol (CID 171892817) is 4-bromo-1-(2-methoxynaphthalen-1-yl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(2-methoxynaphthalen-1-yl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(2-methoxynaphthalen-1-yl)butane-1,2-diol is COc1ccc2ccccc2c1C(O)C(O)CCBr.
What is the InChIKey of 4-bromo-1-(2-methoxynaphthalen-1-yl)butane-1,2-diol?
The InChIKey is NNZOOIFIECMSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO3/c1-19-13-7-6-10-4-2-3-5-11(10)14(13)15(18)12(17)8-9-16/h2-7,12,15,17-18H,8-9H2,1H3.
What are the key properties of 4-bromo-1-(2-methoxynaphthalen-1-yl)butane-1,2-diol?
4-bromo-1-(2-methoxynaphthalen-1-yl)butane-1,2-diol has a molecular weight of 325.20 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-methoxynaphthalen-1-yl)butane-1,2-diol is sourced from PubChem (CID 171892817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).