3-[6-(1,4-dioxepan-6-ylmethoxy)naphthalen-2-yl]-2-methoxypyridine

C22H23NO4 — CID 176500787

IUPAC3-[6-(1,4-dioxepan-6-ylmethoxy)naphthalen-2-yl]-2-methoxypyridine
SMILESCOc1ncccc1-c1ccc2cc(OCC3COCCOC3)ccc2c1
InChIInChI=1S/C22H23NO4/c1-24-22-21(3-2-8-23-22)19-5-4-18-12-20(7-6-17(18)11-19)27-15-16-13-25-9-10-26-14-16/h2-8,11-12,16H,9-10,13-15H2,1H3
InChIKeyHENUGOIRTDRPMO-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.95
Rot. Bonds5

About 3-[6-(1,4-dioxepan-6-ylmethoxy)naphthalen-2-yl]-2-methoxypyridine

3-[6-(1,4-dioxepan-6-ylmethoxy)naphthalen-2-yl]-2-methoxypyridine (PubChem CID 176500787) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[6-(1,4-dioxepan-6-ylmethoxy)naphthalen-2-yl]-2-methoxypyridine.

Molecular Properties

Compound Name3-[6-(1,4-dioxepan-6-ylmethoxy)naphthalen-2-yl]-2-methoxypyridine
PubChem CID176500787
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name3-[6-(1,4-dioxepan-6-ylmethoxy)naphthalen-2-yl]-2-methoxypyridine
SMILESCOc1ncccc1-c1ccc2cc(OCC3COCCOC3)ccc2c1
InChIInChI=1S/C22H23NO4/c1-24-22-21(3-2-8-23-22)19-5-4-18-12-20(7-6-17(18)11-19)27-15-16-13-25-9-10-26-14-16/h2-8,11-12,16H,9-10,13-15H2,1H3
InChIKeyHENUGOIRTDRPMO-UHFFFAOYSA-N
XLogP3.95
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,4-dioxepan-6-ylmethoxy)naphthalen-2-yl]-2-methoxypyridine?
The IUPAC name of 3-[6-(1,4-dioxepan-6-ylmethoxy)naphthalen-2-yl]-2-methoxypyridine (CID 176500787) is 3-[6-(1,4-dioxepan-6-ylmethoxy)naphthalen-2-yl]-2-methoxypyridine.
What is the SMILES notation for 3-[6-(1,4-dioxepan-6-ylmethoxy)naphthalen-2-yl]-2-methoxypyridine?
The canonical SMILES for 3-[6-(1,4-dioxepan-6-ylmethoxy)naphthalen-2-yl]-2-methoxypyridine is COc1ncccc1-c1ccc2cc(OCC3COCCOC3)ccc2c1.
What is the InChIKey of 3-[6-(1,4-dioxepan-6-ylmethoxy)naphthalen-2-yl]-2-methoxypyridine?
The InChIKey is HENUGOIRTDRPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-24-22-21(3-2-8-23-22)19-5-4-18-12-20(7-6-17(18)11-19)27-15-16-13-25-9-10-26-14-16/h2-8,11-12,16H,9-10,13-15H2,1H3.
What are the key properties of 3-[6-(1,4-dioxepan-6-ylmethoxy)naphthalen-2-yl]-2-methoxypyridine?
3-[6-(1,4-dioxepan-6-ylmethoxy)naphthalen-2-yl]-2-methoxypyridine has a molecular weight of 365.43 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,4-dioxepan-6-ylmethoxy)naphthalen-2-yl]-2-methoxypyridine is sourced from PubChem (CID 176500787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).