2-[[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]acetic acid

C25H22FNO5 — CID 71565845

IUPAC2-[[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1cccc(COc2ccc(-c3cc(F)cc4c3OCC4)cc2)c1
InChIInChI=1S/C25H22FNO5/c1-27(14-23(28)29)25(30)19-4-2-3-16(11-19)15-32-21-7-5-17(6-8-21)22-13-20(26)12-18-9-10-31-24(18)22/h2-8,11-13H,9-10,14-15H2,1H3,(H,28,29)
InChIKeyGMCVVSAIXZXHEE-UHFFFAOYSA-N
MW435.45 g/mol
LogP4.16
Rot. Bonds7

About 2-[[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]acetic acid

2-[[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]acetic acid (PubChem CID 71565845) has the molecular formula C25H22FNO5 and a molecular weight of 435.45 g/mol. Its IUPAC name is 2-[[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]acetic acid
PubChem CID71565845
Molecular FormulaC25H22FNO5
Molecular Weight435.45 g/mol
Exact Mass435.15
IUPAC Name2-[[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1cccc(COc2ccc(-c3cc(F)cc4c3OCC4)cc2)c1
InChIInChI=1S/C25H22FNO5/c1-27(14-23(28)29)25(30)19-4-2-3-16(11-19)15-32-21-7-5-17(6-8-21)22-13-20(26)12-18-9-10-31-24(18)22/h2-8,11-13H,9-10,14-15H2,1H3,(H,28,29)
InChIKeyGMCVVSAIXZXHEE-UHFFFAOYSA-N
XLogP4.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]acetic acid (CID 71565845) is 2-[[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)c1cccc(COc2ccc(-c3cc(F)cc4c3OCC4)cc2)c1.
What is the InChIKey of 2-[[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]acetic acid?
The InChIKey is GMCVVSAIXZXHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO5/c1-27(14-23(28)29)25(30)19-4-2-3-16(11-19)15-32-21-7-5-17(6-8-21)22-13-20(26)12-18-9-10-31-24(18)22/h2-8,11-13H,9-10,14-15H2,1H3,(H,28,29).
What are the key properties of 2-[[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]acetic acid?
2-[[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]acetic acid has a molecular weight of 435.45 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]acetic acid is sourced from PubChem (CID 71565845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).