2-[4-acetamido-2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

C27H25FN2O5 — CID 139559946

IUPAC2-[4-acetamido-2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCC(=O)Nc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(C(N)CF)c3)c3occc3c2)c1
InChIInChI=1S/C27H25FN2O5/c1-16(31)30-22-6-5-20(12-26(32)33)25(13-22)35-15-17-9-21-7-8-34-27(21)23(10-17)18-3-2-4-19(11-18)24(29)14-28/h2-11,13,24H,12,14-15,29H2,1H3,(H,30,31)(H,32,33)
InChIKeyHFZVLJCFIYZVAS-UHFFFAOYSA-N
MW476.50 g/mol
LogP5.23
Rot. Bonds9

About 2-[4-acetamido-2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

2-[4-acetamido-2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139559946) has the molecular formula C27H25FN2O5 and a molecular weight of 476.50 g/mol. Its IUPAC name is 2-[4-acetamido-2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-acetamido-2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139559946
Molecular FormulaC27H25FN2O5
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC Name2-[4-acetamido-2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCC(=O)Nc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(C(N)CF)c3)c3occc3c2)c1
InChIInChI=1S/C27H25FN2O5/c1-16(31)30-22-6-5-20(12-26(32)33)25(13-22)35-15-17-9-21-7-8-34-27(21)23(10-17)18-3-2-4-19(11-18)24(29)14-28/h2-11,13,24H,12,14-15,29H2,1H3,(H,30,31)(H,32,33)
InChIKeyHFZVLJCFIYZVAS-UHFFFAOYSA-N
XLogP5.23
TPSA114.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-acetamido-2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-acetamido-2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139559946) is 2-[4-acetamido-2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-acetamido-2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-acetamido-2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is CC(=O)Nc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(C(N)CF)c3)c3occc3c2)c1.
What is the InChIKey of 2-[4-acetamido-2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is HFZVLJCFIYZVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O5/c1-16(31)30-22-6-5-20(12-26(32)33)25(13-22)35-15-17-9-21-7-8-34-27(21)23(10-17)18-3-2-4-19(11-18)24(29)14-28/h2-11,13,24H,12,14-15,29H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-[4-acetamido-2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[4-acetamido-2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 476.50 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetamido-2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139559946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).