methyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate

C21H23FO5 — CID 11501660

IUPACmethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)OCC(Cc2ccc(OCc3ccccc3F)cc2)CO1
InChIInChI=1S/C21H23FO5/c1-21(20(23)24-2)26-12-16(13-27-21)11-15-7-9-18(10-8-15)25-14-17-5-3-4-6-19(17)22/h3-10,16H,11-14H2,1-2H3
InChIKeyDACHDUORAKUXLN-UHFFFAOYSA-N
MW374.41 g/mol
LogP3.50
Rot. Bonds6

About methyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate

methyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate (PubChem CID 11501660) has the molecular formula C21H23FO5 and a molecular weight of 374.41 g/mol. Its IUPAC name is methyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate
PubChem CID11501660
Molecular FormulaC21H23FO5
Molecular Weight374.41 g/mol
Exact Mass374.15
IUPAC Namemethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)OCC(Cc2ccc(OCc3ccccc3F)cc2)CO1
InChIInChI=1S/C21H23FO5/c1-21(20(23)24-2)26-12-16(13-27-21)11-15-7-9-18(10-8-15)25-14-17-5-3-4-6-19(17)22/h3-10,16H,11-14H2,1-2H3
InChIKeyDACHDUORAKUXLN-UHFFFAOYSA-N
XLogP3.50
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 11575509
methyl 2-methyl-5-[[4-[(1-pyridin-2-ylpyrrolidin-2-yl)methoxy]phenyl]methyl]-1,3-dioxane-2-carboxylate
CID 11495600
methyl 5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 11554984
methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)pyrrolidine-2-carboxylate
CID 71054465
ethyl 2-amino-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoate
CID 170885350
methyl 3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 131847800
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-N-methylpropanamide
CID 10064347
(2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-N-methylpyrrolidine-2-carboxamide
CID 24983463
methyl 3-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydroxypropanoate
CID 171865239
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide;hydrochloride
CID 67125309
1-[2-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]ethanone
CID 91863363
N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126127256

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate?
The IUPAC name of methyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate (CID 11501660) is methyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate is COC(=O)C1(C)OCC(Cc2ccc(OCc3ccccc3F)cc2)CO1.
What is the InChIKey of methyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate?
The InChIKey is DACHDUORAKUXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO5/c1-21(20(23)24-2)26-12-16(13-27-21)11-15-7-9-18(10-8-15)25-14-17-5-3-4-6-19(17)22/h3-10,16H,11-14H2,1-2H3.
What are the key properties of methyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate?
methyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate has a molecular weight of 374.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 11501660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).