methyl 5-[(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate

C18H18FNO5 — CID 67294267

IUPACmethyl 5-[(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
SMILESCOC(=O)c1ncc(C(O)c2ccc(F)cc2)c2c1OC(C)(C)OC2
InChIInChI=1S/C18H18FNO5/c1-18(2)24-9-13-12(15(21)10-4-6-11(19)7-5-10)8-20-14(16(13)25-18)17(22)23-3/h4-8,15,21H,9H2,1-3H3
InChIKeyQYWNTUDMQHMUIY-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.73
Rot. Bonds3

About methyl 5-[(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate

methyl 5-[(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate (PubChem CID 67294267) has the molecular formula C18H18FNO5 and a molecular weight of 347.34 g/mol. Its IUPAC name is methyl 5-[(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
PubChem CID67294267
Molecular FormulaC18H18FNO5
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Namemethyl 5-[(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
SMILESCOC(=O)c1ncc(C(O)c2ccc(F)cc2)c2c1OC(C)(C)OC2
InChIInChI=1S/C18H18FNO5/c1-18(2)24-9-13-12(15(21)10-4-6-11(19)7-5-10)8-20-14(16(13)25-18)17(22)23-3/h4-8,15,21H,9H2,1-3H3
InChIKeyQYWNTUDMQHMUIY-UHFFFAOYSA-N
XLogP2.73
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate?
The IUPAC name of methyl 5-[(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate (CID 67294267) is methyl 5-[(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate.
What is the SMILES notation for methyl 5-[(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate?
The canonical SMILES for methyl 5-[(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate is COC(=O)c1ncc(C(O)c2ccc(F)cc2)c2c1OC(C)(C)OC2.
What is the InChIKey of methyl 5-[(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate?
The InChIKey is QYWNTUDMQHMUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5/c1-18(2)24-9-13-12(15(21)10-4-6-11(19)7-5-10)8-20-14(16(13)25-18)17(22)23-3/h4-8,15,21H,9H2,1-3H3.
What are the key properties of methyl 5-[(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate?
methyl 5-[(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate has a molecular weight of 347.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-fluorophenyl)-hydroxymethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate is sourced from PubChem (CID 67294267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).