methyl 4-(1-benzhydrylazetidin-3-yl)oxy-3,5-difluorobenzoate

C24H21F2NO3 — CID 118685912

IUPACmethyl 4-(1-benzhydrylazetidin-3-yl)oxy-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(OC2CN(C(c3ccccc3)c3ccccc3)C2)c(F)c1
InChIInChI=1S/C24H21F2NO3/c1-29-24(28)18-12-20(25)23(21(26)13-18)30-19-14-27(15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,19,22H,14-15H2,1H3
InChIKeyLCSWGHAKOMRMRM-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.60
Rot. Bonds6

About methyl 4-(1-benzhydrylazetidin-3-yl)oxy-3,5-difluorobenzoate

methyl 4-(1-benzhydrylazetidin-3-yl)oxy-3,5-difluorobenzoate (PubChem CID 118685912) has the molecular formula C24H21F2NO3 and a molecular weight of 409.43 g/mol. Its IUPAC name is methyl 4-(1-benzhydrylazetidin-3-yl)oxy-3,5-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(1-benzhydrylazetidin-3-yl)oxy-3,5-difluorobenzoate
PubChem CID118685912
Molecular FormulaC24H21F2NO3
Molecular Weight409.43 g/mol
Exact Mass409.15
IUPAC Namemethyl 4-(1-benzhydrylazetidin-3-yl)oxy-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(OC2CN(C(c3ccccc3)c3ccccc3)C2)c(F)c1
InChIInChI=1S/C24H21F2NO3/c1-29-24(28)18-12-20(25)23(21(26)13-18)30-19-14-27(15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,19,22H,14-15H2,1H3
InChIKeyLCSWGHAKOMRMRM-UHFFFAOYSA-N
XLogP4.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxybenzoate
CID 118686187
methyl 4-(difluoromethoxy)-3,5-difluorobenzoate
CID 134648316
(1-benzhydrylazetidin-3-yl) N-(2-methylpropyl)carbamate
CID 90844894
[1-amino-3-(1-benzhydrylazetidin-3-yl)oxy-3-oxopropylidene]-methylazanium
CID 163486748
5-(1-benzhydrylazetidin-3-yl)oxycarbonylpyridine-3-carboxylic acid
CID 141173413
1-benzhydryl-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidine
CID 70974608
(3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol
CID 10568359
1-benzhydryl-N-methoxy-N-methylazetidine-3-carboxamide
CID 22506711
(2S)-1-[4-(1-benzhydrylazetidin-3-yl)oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118653664
methyl 6-(4-benzhydrylpiperazin-1-yl)pyridine-3-carboxylate
CID 14987941
methyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate
CID 46100480
methyl 4-(cyclopropylamino)-3-fluorobenzoate
CID 139271670

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-benzhydrylazetidin-3-yl)oxy-3,5-difluorobenzoate?
The IUPAC name of methyl 4-(1-benzhydrylazetidin-3-yl)oxy-3,5-difluorobenzoate (CID 118685912) is methyl 4-(1-benzhydrylazetidin-3-yl)oxy-3,5-difluorobenzoate.
What is the SMILES notation for methyl 4-(1-benzhydrylazetidin-3-yl)oxy-3,5-difluorobenzoate?
The canonical SMILES for methyl 4-(1-benzhydrylazetidin-3-yl)oxy-3,5-difluorobenzoate is COC(=O)c1cc(F)c(OC2CN(C(c3ccccc3)c3ccccc3)C2)c(F)c1.
What is the InChIKey of methyl 4-(1-benzhydrylazetidin-3-yl)oxy-3,5-difluorobenzoate?
The InChIKey is LCSWGHAKOMRMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO3/c1-29-24(28)18-12-20(25)23(21(26)13-18)30-19-14-27(15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,19,22H,14-15H2,1H3.
What are the key properties of methyl 4-(1-benzhydrylazetidin-3-yl)oxy-3,5-difluorobenzoate?
methyl 4-(1-benzhydrylazetidin-3-yl)oxy-3,5-difluorobenzoate has a molecular weight of 409.43 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-benzhydrylazetidin-3-yl)oxy-3,5-difluorobenzoate is sourced from PubChem (CID 118685912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).