methyl 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1,4-benzodioxine-5-carboxylate

C20H19NO6 — CID 121282567

IUPACmethyl 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1,4-benzodioxine-5-carboxylate
SMILESCOC(=O)c1cccc2c1OC=C(c1cncc(C3(O)CCOCC3)c1)O2
InChIInChI=1S/C20H19NO6/c1-24-19(22)15-3-2-4-16-18(15)26-12-17(27-16)13-9-14(11-21-10-13)20(23)5-7-25-8-6-20/h2-4,9-12,23H,5-8H2,1H3
InChIKeyDFIBIYNGFLBQFU-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.64
Rot. Bonds3

About methyl 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1,4-benzodioxine-5-carboxylate

methyl 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1,4-benzodioxine-5-carboxylate (PubChem CID 121282567) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is methyl 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1,4-benzodioxine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1,4-benzodioxine-5-carboxylate
PubChem CID121282567
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Namemethyl 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1,4-benzodioxine-5-carboxylate
SMILESCOC(=O)c1cccc2c1OC=C(c1cncc(C3(O)CCOCC3)c1)O2
InChIInChI=1S/C20H19NO6/c1-24-19(22)15-3-2-4-16-18(15)26-12-17(27-16)13-9-14(11-21-10-13)20(23)5-7-25-8-6-20/h2-4,9-12,23H,5-8H2,1H3
InChIKeyDFIBIYNGFLBQFU-UHFFFAOYSA-N
XLogP2.64
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1,4-benzodioxine-5-carboxylate?
The IUPAC name of methyl 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1,4-benzodioxine-5-carboxylate (CID 121282567) is methyl 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1,4-benzodioxine-5-carboxylate.
What is the SMILES notation for methyl 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1,4-benzodioxine-5-carboxylate?
The canonical SMILES for methyl 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1,4-benzodioxine-5-carboxylate is COC(=O)c1cccc2c1OC=C(c1cncc(C3(O)CCOCC3)c1)O2.
What is the InChIKey of methyl 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1,4-benzodioxine-5-carboxylate?
The InChIKey is DFIBIYNGFLBQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6/c1-24-19(22)15-3-2-4-16-18(15)26-12-17(27-16)13-9-14(11-21-10-13)20(23)5-7-25-8-6-20/h2-4,9-12,23H,5-8H2,1H3.
What are the key properties of methyl 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1,4-benzodioxine-5-carboxylate?
methyl 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1,4-benzodioxine-5-carboxylate has a molecular weight of 369.37 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1,4-benzodioxine-5-carboxylate is sourced from PubChem (CID 121282567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).