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

C28H28FNO5 — CID 139561180

IUPAC2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
SMILESCOCc1cc2cc(COc3cc(C)ccc3CC(=O)O)cc(-c3cccc(C(N)CF)c3)c2o1
InChIInChI=1S/C28H28FNO5/c1-17-6-7-21(13-27(31)32)26(8-17)34-15-18-9-22-12-23(16-33-2)35-28(22)24(10-18)19-4-3-5-20(11-19)25(30)14-29/h3-12,25H,13-16,30H2,1-2H3,(H,31,32)
InChIKeyPLLZNWXVFLSSPV-UHFFFAOYSA-N
MW477.53 g/mol
LogP5.73
Rot. Bonds10

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

2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid (PubChem CID 139561180) has the molecular formula C28H28FNO5 and a molecular weight of 477.53 g/mol. Its IUPAC name is 2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
PubChem CID139561180
Molecular FormulaC28H28FNO5
Molecular Weight477.53 g/mol
Exact Mass477.20
IUPAC Name2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
SMILESCOCc1cc2cc(COc3cc(C)ccc3CC(=O)O)cc(-c3cccc(C(N)CF)c3)c2o1
InChIInChI=1S/C28H28FNO5/c1-17-6-7-21(13-27(31)32)26(8-17)34-15-18-9-22-12-23(16-33-2)35-28(22)24(10-18)19-4-3-5-20(11-19)25(30)14-29/h3-12,25H,13-16,30H2,1-2H3,(H,31,32)
InChIKeyPLLZNWXVFLSSPV-UHFFFAOYSA-N
XLogP5.73
TPSA94.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 55.73
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]-4-methylphenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid (CID 139561180) is 2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid is COCc1cc2cc(COc3cc(C)ccc3CC(=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]-4-methylphenyl]acetic acid?
The InChIKey is PLLZNWXVFLSSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO5/c1-17-6-7-21(13-27(31)32)26(8-17)34-15-18-9-22-12-23(16-33-2)35-28(22)24(10-18)19-4-3-5-20(11-19)25(30)14-29/h3-12,25H,13-16,30H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid?
2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid has a molecular weight of 477.53 g/mol, XLogP of 5.73, 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]-4-methylphenyl]acetic acid is sourced from PubChem (CID 139561180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).