2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid

C25H22FNO5 — CID 139560101

IUPAC2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3oc(F)cc3c2)c1
InChIInChI=1S/C25H22FNO5/c1-30-20-6-5-18(11-24(28)29)22(12-20)31-14-16-8-19-10-23(26)32-25(19)21(9-16)17-4-2-3-15(7-17)13-27/h2-10,12H,11,13-14,27H2,1H3,(H,28,29)
InChIKeyOLWPBVMBEOZUFF-UHFFFAOYSA-N
MW435.45 g/mol
LogP4.91
Rot. Bonds8

About 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid

2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid (PubChem CID 139560101) has the molecular formula C25H22FNO5 and a molecular weight of 435.45 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid
PubChem CID139560101
Molecular FormulaC25H22FNO5
Molecular Weight435.45 g/mol
Exact Mass435.15
IUPAC Name2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3oc(F)cc3c2)c1
InChIInChI=1S/C25H22FNO5/c1-30-20-6-5-18(11-24(28)29)22(12-20)31-14-16-8-19-10-23(26)32-25(19)21(9-16)17-4-2-3-15(7-17)13-27/h2-10,12H,11,13-14,27H2,1H3,(H,28,29)
InChIKeyOLWPBVMBEOZUFF-UHFFFAOYSA-N
XLogP4.91
TPSA94.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid (CID 139560101) is 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3oc(F)cc3c2)c1.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid?
The InChIKey is OLWPBVMBEOZUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO5/c1-30-20-6-5-18(11-24(28)29)22(12-20)31-14-16-8-19-10-23(26)32-25(19)21(9-16)17-4-2-3-15(7-17)13-27/h2-10,12H,11,13-14,27H2,1H3,(H,28,29).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid has a molecular weight of 435.45 g/mol, XLogP of 4.91, 8 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)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 139560101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).