2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid

C27H26FNO5 — CID 139560126

IUPAC2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
SMILESCOCc1cc2cc(COc3cc(C)ccc3CC(=O)O)cc(-c3cccc(CN)c3F)c2o1
InChIInChI=1S/C27H26FNO5/c1-16-6-7-18(12-25(30)31)24(8-16)33-14-17-9-20-11-21(15-32-2)34-27(20)23(10-17)22-5-3-4-19(13-29)26(22)28/h3-11H,12-15,29H2,1-2H3,(H,30,31)
InChIKeyUVCCVKMAEHKZGY-UHFFFAOYSA-N
MW463.51 g/mol
LogP5.36
Rot. Bonds9

About 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid

2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid (PubChem CID 139560126) has the molecular formula C27H26FNO5 and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
PubChem CID139560126
Molecular FormulaC27H26FNO5
Molecular Weight463.51 g/mol
Exact Mass463.18
IUPAC Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
SMILESCOCc1cc2cc(COc3cc(C)ccc3CC(=O)O)cc(-c3cccc(CN)c3F)c2o1
InChIInChI=1S/C27H26FNO5/c1-16-6-7-18(12-25(30)31)24(8-16)33-14-17-9-20-11-21(15-32-2)34-27(20)23(10-17)22-5-3-4-19(13-29)26(22)28/h3-11H,12-15,29H2,1-2H3,(H,30,31)
InChIKeyUVCCVKMAEHKZGY-UHFFFAOYSA-N
XLogP5.36
TPSA94.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.36
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-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid (CID 139560126) is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid is COCc1cc2cc(COc3cc(C)ccc3CC(=O)O)cc(-c3cccc(CN)c3F)c2o1.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid?
The InChIKey is UVCCVKMAEHKZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO5/c1-16-6-7-18(12-25(30)31)24(8-16)33-14-17-9-20-11-21(15-32-2)34-27(20)23(10-17)22-5-3-4-19(13-29)26(22)28/h3-11H,12-15,29H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid has a molecular weight of 463.51 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid is sourced from PubChem (CID 139560126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).