5-[6-chloro-7-(imidazol-1-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxypyridine

C19H18ClN3O4 — CID 126484048

IUPAC5-[6-chloro-7-(imidazol-1-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxypyridine
SMILESCOc1ccc(C2COc3cc(Cn4ccnc4)c(Cl)c(OC)c3O2)cn1
InChIInChI=1S/C19H18ClN3O4/c1-24-16-4-3-12(8-22-16)15-10-26-14-7-13(9-23-6-5-21-11-23)17(20)19(25-2)18(14)27-15/h3-8,11,15H,9-10H2,1-2H3
InChIKeyGPCFHDHUVSVZFP-UHFFFAOYSA-N
MW387.82 g/mol
LogP3.51
Rot. Bonds5

About 5-[6-chloro-7-(imidazol-1-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxypyridine

5-[6-chloro-7-(imidazol-1-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxypyridine (PubChem CID 126484048) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is 5-[6-chloro-7-(imidazol-1-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[6-chloro-7-(imidazol-1-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxypyridine
PubChem CID126484048
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name5-[6-chloro-7-(imidazol-1-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxypyridine
SMILESCOc1ccc(C2COc3cc(Cn4ccnc4)c(Cl)c(OC)c3O2)cn1
InChIInChI=1S/C19H18ClN3O4/c1-24-16-4-3-12(8-22-16)15-10-26-14-7-13(9-23-6-5-21-11-23)17(20)19(25-2)18(14)27-15/h3-8,11,15H,9-10H2,1-2H3
InChIKeyGPCFHDHUVSVZFP-UHFFFAOYSA-N
XLogP3.51
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-7-(imidazol-1-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxypyridine?
The IUPAC name of 5-[6-chloro-7-(imidazol-1-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxypyridine (CID 126484048) is 5-[6-chloro-7-(imidazol-1-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxypyridine.
What is the SMILES notation for 5-[6-chloro-7-(imidazol-1-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxypyridine?
The canonical SMILES for 5-[6-chloro-7-(imidazol-1-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxypyridine is COc1ccc(C2COc3cc(Cn4ccnc4)c(Cl)c(OC)c3O2)cn1.
What is the InChIKey of 5-[6-chloro-7-(imidazol-1-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxypyridine?
The InChIKey is GPCFHDHUVSVZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-24-16-4-3-12(8-22-16)15-10-26-14-7-13(9-23-6-5-21-11-23)17(20)19(25-2)18(14)27-15/h3-8,11,15H,9-10H2,1-2H3.
What are the key properties of 5-[6-chloro-7-(imidazol-1-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxypyridine?
5-[6-chloro-7-(imidazol-1-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxypyridine has a molecular weight of 387.82 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-7-(imidazol-1-ylmethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxypyridine is sourced from PubChem (CID 126484048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).