[5-fluoro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl N-benzyl-N-methylcarbamate

C25H24FNO3 — CID 91158705

IUPAC[5-fluoro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl N-benzyl-N-methylcarbamate
SMILESCc1ccccc1-c1cc(F)cc2c1OC(COC(=O)N(C)Cc1ccccc1)C2
InChIInChI=1S/C25H24FNO3/c1-17-8-6-7-11-22(17)23-14-20(26)12-19-13-21(30-24(19)23)16-29-25(28)27(2)15-18-9-4-3-5-10-18/h3-12,14,21H,13,15-16H2,1-2H3
InChIKeyUROCWDLYSURGNO-UHFFFAOYSA-N
MW405.47 g/mol
LogP5.37
Rot. Bonds5

About [5-fluoro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl N-benzyl-N-methylcarbamate

[5-fluoro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl N-benzyl-N-methylcarbamate (PubChem CID 91158705) has the molecular formula C25H24FNO3 and a molecular weight of 405.47 g/mol. Its IUPAC name is [5-fluoro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl N-benzyl-N-methylcarbamate.

Molecular Properties

Compound Name[5-fluoro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl N-benzyl-N-methylcarbamate
PubChem CID91158705
Molecular FormulaC25H24FNO3
Molecular Weight405.47 g/mol
Exact Mass405.17
IUPAC Name[5-fluoro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl N-benzyl-N-methylcarbamate
SMILESCc1ccccc1-c1cc(F)cc2c1OC(COC(=O)N(C)Cc1ccccc1)C2
InChIInChI=1S/C25H24FNO3/c1-17-8-6-7-11-22(17)23-14-20(26)12-19-13-21(30-24(19)23)16-29-25(28)27(2)15-18-9-4-3-5-10-18/h3-12,14,21H,13,15-16H2,1-2H3
InChIKeyUROCWDLYSURGNO-UHFFFAOYSA-N
XLogP5.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.47
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl N-benzyl-N-methylcarbamate?
The IUPAC name of [5-fluoro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl N-benzyl-N-methylcarbamate (CID 91158705) is [5-fluoro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl N-benzyl-N-methylcarbamate.
What is the SMILES notation for [5-fluoro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl N-benzyl-N-methylcarbamate?
The canonical SMILES for [5-fluoro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl N-benzyl-N-methylcarbamate is Cc1ccccc1-c1cc(F)cc2c1OC(COC(=O)N(C)Cc1ccccc1)C2.
What is the InChIKey of [5-fluoro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl N-benzyl-N-methylcarbamate?
The InChIKey is UROCWDLYSURGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO3/c1-17-8-6-7-11-22(17)23-14-20(26)12-19-13-21(30-24(19)23)16-29-25(28)27(2)15-18-9-4-3-5-10-18/h3-12,14,21H,13,15-16H2,1-2H3.
What are the key properties of [5-fluoro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl N-benzyl-N-methylcarbamate?
[5-fluoro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl N-benzyl-N-methylcarbamate has a molecular weight of 405.47 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl N-benzyl-N-methylcarbamate is sourced from PubChem (CID 91158705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).