3-(2-bromoethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;2-[[5-(6-methoxynaphthalen-2-yl)-3-pyridinyl]oxy]ethanol

C36H33BrN2O5 — CID 158943615

IUPAC3-(2-bromoethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;2-[[5-(6-methoxynaphthalen-2-yl)-3-pyridinyl]oxy]ethanol
SMILESCOc1ccc2cc(-c3cncc(OCCBr)c3)ccc2c1.COc1ccc2cc(-c3cncc(OCCO)c3)ccc2c1
InChIInChI=1S/C18H16BrNO2.C18H17NO3/c1-21-17-5-4-13-8-14(2-3-15(13)9-17)16-10-18(12-20-11-16)22-7-6-19;1-21-17-5-4-13-8-14(2-3-15(13)9-17)16-10-18(12-19-11-16)22-7-6-20/h2-5,8-12H,6-7H2,1H3;2-5,8-12,20H,6-7H2,1H3
InChIKeyJKOFCCHPEBMCHD-UHFFFAOYSA-N
MW653.57 g/mol
LogP7.97
Rot. Bonds10

About 3-(2-bromoethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;2-[[5-(6-methoxynaphthalen-2-yl)-3-pyridinyl]oxy]ethanol

3-(2-bromoethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;2-[[5-(6-methoxynaphthalen-2-yl)-3-pyridinyl]oxy]ethanol (PubChem CID 158943615) has the molecular formula C36H33BrN2O5 and a molecular weight of 653.57 g/mol. Its IUPAC name is 3-(2-bromoethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;2-[[5-(6-methoxynaphthalen-2-yl)-3-pyridinyl]oxy]ethanol.

Molecular Properties

Compound Name3-(2-bromoethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;2-[[5-(6-methoxynaphthalen-2-yl)-3-pyridinyl]oxy]ethanol
PubChem CID158943615
Molecular FormulaC36H33BrN2O5
Molecular Weight653.57 g/mol
Exact Mass652.16
IUPAC Name3-(2-bromoethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;2-[[5-(6-methoxynaphthalen-2-yl)-3-pyridinyl]oxy]ethanol
SMILESCOc1ccc2cc(-c3cncc(OCCBr)c3)ccc2c1.COc1ccc2cc(-c3cncc(OCCO)c3)ccc2c1
InChIInChI=1S/C18H16BrNO2.C18H17NO3/c1-21-17-5-4-13-8-14(2-3-15(13)9-17)16-10-18(12-20-11-16)22-7-6-19;1-21-17-5-4-13-8-14(2-3-15(13)9-17)16-10-18(12-19-11-16)22-7-6-20/h2-5,8-12H,6-7H2,1H3;2-5,8-12,20H,6-7H2,1H3
InChIKeyJKOFCCHPEBMCHD-UHFFFAOYSA-N
XLogP7.97
TPSA82.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.57
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-(2-bromoethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;2-[[5-(6-methoxynaphthalen-2-yl)-3-pyridinyl]oxy]ethanol?
The IUPAC name of 3-(2-bromoethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;2-[[5-(6-methoxynaphthalen-2-yl)-3-pyridinyl]oxy]ethanol (CID 158943615) is 3-(2-bromoethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;2-[[5-(6-methoxynaphthalen-2-yl)-3-pyridinyl]oxy]ethanol.
What is the SMILES notation for 3-(2-bromoethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;2-[[5-(6-methoxynaphthalen-2-yl)-3-pyridinyl]oxy]ethanol?
The canonical SMILES for 3-(2-bromoethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;2-[[5-(6-methoxynaphthalen-2-yl)-3-pyridinyl]oxy]ethanol is COc1ccc2cc(-c3cncc(OCCBr)c3)ccc2c1.COc1ccc2cc(-c3cncc(OCCO)c3)ccc2c1.
What is the InChIKey of 3-(2-bromoethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;2-[[5-(6-methoxynaphthalen-2-yl)-3-pyridinyl]oxy]ethanol?
The InChIKey is JKOFCCHPEBMCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO2.C18H17NO3/c1-21-17-5-4-13-8-14(2-3-15(13)9-17)16-10-18(12-20-11-16)22-7-6-19;1-21-17-5-4-13-8-14(2-3-15(13)9-17)16-10-18(12-19-11-16)22-7-6-20/h2-5,8-12H,6-7H2,1H3;2-5,8-12,20H,6-7H2,1H3.
What are the key properties of 3-(2-bromoethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;2-[[5-(6-methoxynaphthalen-2-yl)-3-pyridinyl]oxy]ethanol?
3-(2-bromoethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;2-[[5-(6-methoxynaphthalen-2-yl)-3-pyridinyl]oxy]ethanol has a molecular weight of 653.57 g/mol, XLogP of 7.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;2-[[5-(6-methoxynaphthalen-2-yl)-3-pyridinyl]oxy]ethanol is sourced from PubChem (CID 158943615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).