methyl 2-[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]acetate

C15H12FNO5 — CID 18629098

IUPACmethyl 2-[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]acetate
SMILESCOC(=O)Cc1ccc(Oc2ccc3c(c2)OCO3)nc1F
InChIInChI=1S/C15H12FNO5/c1-19-14(18)6-9-2-5-13(17-15(9)16)22-10-3-4-11-12(7-10)21-8-20-11/h2-5,7H,6,8H2,1H3
InChIKeySCQBCXWQFNRMBE-UHFFFAOYSA-N
MW305.26 g/mol
LogP2.46
Rot. Bonds4

About methyl 2-[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]acetate

methyl 2-[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]acetate (PubChem CID 18629098) has the molecular formula C15H12FNO5 and a molecular weight of 305.26 g/mol. Its IUPAC name is methyl 2-[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]acetate
PubChem CID18629098
Molecular FormulaC15H12FNO5
Molecular Weight305.26 g/mol
Exact Mass305.07
IUPAC Namemethyl 2-[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]acetate
SMILESCOC(=O)Cc1ccc(Oc2ccc3c(c2)OCO3)nc1F
InChIInChI=1S/C15H12FNO5/c1-19-14(18)6-9-2-5-13(17-15(9)16)22-10-3-4-11-12(7-10)21-8-20-11/h2-5,7H,6,8H2,1H3
InChIKeySCQBCXWQFNRMBE-UHFFFAOYSA-N
XLogP2.46
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]acetate (CID 18629098) is methyl 2-[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]acetate is COC(=O)Cc1ccc(Oc2ccc3c(c2)OCO3)nc1F.
What is the InChIKey of methyl 2-[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]acetate?
The InChIKey is SCQBCXWQFNRMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO5/c1-19-14(18)6-9-2-5-13(17-15(9)16)22-10-3-4-11-12(7-10)21-8-20-11/h2-5,7H,6,8H2,1H3.
What are the key properties of methyl 2-[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]acetate?
methyl 2-[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]acetate has a molecular weight of 305.26 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]acetate is sourced from PubChem (CID 18629098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).