methyl 1-[[3-fluoro-4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate

C28H26FNO3 — CID 69049051

IUPACmethyl 1-[[3-fluoro-4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(-c3cc4cc(CCc5ccccc5)ccc4o3)c(F)c2)C1
InChIInChI=1S/C28H26FNO3/c1-32-28(31)23-17-30(18-23)16-21-9-11-24(25(29)14-21)27-15-22-13-20(10-12-26(22)33-27)8-7-19-5-3-2-4-6-19/h2-6,9-15,23H,7-8,16-18H2,1H3
InChIKeyWEQGTYYKRAULCZ-UHFFFAOYSA-N
MW443.52 g/mol
LogP5.63
Rot. Bonds7

About methyl 1-[[3-fluoro-4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate

methyl 1-[[3-fluoro-4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate (PubChem CID 69049051) has the molecular formula C28H26FNO3 and a molecular weight of 443.52 g/mol. Its IUPAC name is methyl 1-[[3-fluoro-4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-fluoro-4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate
PubChem CID69049051
Molecular FormulaC28H26FNO3
Molecular Weight443.52 g/mol
Exact Mass443.19
IUPAC Namemethyl 1-[[3-fluoro-4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(-c3cc4cc(CCc5ccccc5)ccc4o3)c(F)c2)C1
InChIInChI=1S/C28H26FNO3/c1-32-28(31)23-17-30(18-23)16-21-9-11-24(25(29)14-21)27-15-22-13-20(10-12-26(22)33-27)8-7-19-5-3-2-4-6-19/h2-6,9-15,23H,7-8,16-18H2,1H3
InChIKeyWEQGTYYKRAULCZ-UHFFFAOYSA-N
XLogP5.63
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-[[3-fluoro-4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[[3-fluoro-4-[5-(pyrimidin-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 24850363
1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]-3-hydroxyazetidine-3-carboxylic acid
CID 24850306
(6-benzyl-1-benzofuran-2-yl)boronic acid;1-[[4-(6-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 67396479
5-[1-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidin-3-yl]-3H-1,2,4-triazole
CID 58415327
1-[[4-(5-benzyl-1-benzofuran-2-yl)-2-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 16737507
1-[[4-[5-(3-ethylpentyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 143545174
1-[[6-(5-benzyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 16737344
1-[[4-(5-butoxy-1-benzofuran-2-yl)-3-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 58180700
2-(5-benzyl-1-benzofuran-2-yl)-5-[(3-methylazetidin-1-yl)methyl]benzonitrile
CID 143467904
methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
CID 78912325
2-(5-benzyl-1-benzofuran-2-yl)pyrimidine-5-carbaldehyde;1-[[2-(5-benzyl-1-benzofuran-2-yl)pyrimidin-5-yl]methyl]azetidine-3-carboxylic acid
CID 87384895
methyl 1-[2-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]ethyl]azetidine-3-carboxylate
CID 67111587

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-fluoro-4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[[3-fluoro-4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate (CID 69049051) is methyl 1-[[3-fluoro-4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[3-fluoro-4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[[3-fluoro-4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate is COC(=O)C1CN(Cc2ccc(-c3cc4cc(CCc5ccccc5)ccc4o3)c(F)c2)C1.
What is the InChIKey of methyl 1-[[3-fluoro-4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate?
The InChIKey is WEQGTYYKRAULCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO3/c1-32-28(31)23-17-30(18-23)16-21-9-11-24(25(29)14-21)27-15-22-13-20(10-12-26(22)33-27)8-7-19-5-3-2-4-6-19/h2-6,9-15,23H,7-8,16-18H2,1H3.
What are the key properties of methyl 1-[[3-fluoro-4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate?
methyl 1-[[3-fluoro-4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate has a molecular weight of 443.52 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-fluoro-4-[5-(2-phenylethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 69049051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).