4-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]morpholine-2-carboxylic acid

C27H24FNO4 — CID 16736330

IUPAC4-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)c(F)c2)CCO1
InChIInChI=1S/C27H24FNO4/c28-23-14-20(16-29-10-11-32-26(17-29)27(30)31)6-8-22(23)25-15-21-13-19(7-9-24(21)33-25)12-18-4-2-1-3-5-18/h1-9,13-15,26H,10-12,16-17H2,(H,30,31)
InChIKeyXRAQHCPNFRSSPX-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.12
Rot. Bonds6

About 4-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]morpholine-2-carboxylic acid

4-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]morpholine-2-carboxylic acid (PubChem CID 16736330) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is 4-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]morpholine-2-carboxylic acid
PubChem CID16736330
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Name4-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)c(F)c2)CCO1
InChIInChI=1S/C27H24FNO4/c28-23-14-20(16-29-10-11-32-26(17-29)27(30)31)6-8-22(23)25-15-21-13-19(7-9-24(21)33-25)12-18-4-2-1-3-5-18/h1-9,13-15,26H,10-12,16-17H2,(H,30,31)
InChIKeyXRAQHCPNFRSSPX-UHFFFAOYSA-N
XLogP5.12
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]morpholine-2-carboxylic acid (CID 16736330) is 4-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]morpholine-2-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)c(F)c2)CCO1.
What is the InChIKey of 4-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]morpholine-2-carboxylic acid?
The InChIKey is XRAQHCPNFRSSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO4/c28-23-14-20(16-29-10-11-32-26(17-29)27(30)31)6-8-22(23)25-15-21-13-19(7-9-24(21)33-25)12-18-4-2-1-3-5-18/h1-9,13-15,26H,10-12,16-17H2,(H,30,31).
What are the key properties of 4-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]morpholine-2-carboxylic acid?
4-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]morpholine-2-carboxylic acid has a molecular weight of 445.49 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 16736330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).