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

C27H26FNO5 — CID 139559804

IUPAC2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCOCc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(C(N)CF)c3)c2o1
InChIInChI=1S/C27H26FNO5/c1-32-16-22-12-21-9-17(15-33-25-8-3-2-5-20(25)13-26(30)31)10-23(27(21)34-22)18-6-4-7-19(11-18)24(29)14-28/h2-12,24H,13-16,29H2,1H3,(H,30,31)
InChIKeyKHFQPOXMEBSSPG-UHFFFAOYSA-N
MW463.51 g/mol
LogP5.42
Rot. Bonds10

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

2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139559804) has the molecular formula C27H26FNO5 and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139559804
Molecular FormulaC27H26FNO5
Molecular Weight463.51 g/mol
Exact Mass463.18
IUPAC Name2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCOCc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(C(N)CF)c3)c2o1
InChIInChI=1S/C27H26FNO5/c1-32-16-22-12-21-9-17(15-33-25-8-3-2-5-20(25)13-26(30)31)10-23(27(21)34-22)18-6-4-7-19(11-18)24(29)14-28/h2-12,24H,13-16,29H2,1H3,(H,30,31)
InChIKeyKHFQPOXMEBSSPG-UHFFFAOYSA-N
XLogP5.42
TPSA94.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139559804) is 2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is COCc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(C(N)CF)c3)c2o1.
What is the InChIKey of 2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is KHFQPOXMEBSSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO5/c1-32-16-22-12-21-9-17(15-33-25-8-3-2-5-20(25)13-26(30)31)10-23(27(21)34-22)18-6-4-7-19(11-18)24(29)14-28/h2-12,24H,13-16,29H2,1H3,(H,30,31).
What are the key properties of 2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 463.51 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139559804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).