2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

C25H22FNO5 — CID 139560541

IUPAC2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3cc(CO)oc23)c1F
InChIInChI=1S/C25H22FNO5/c26-24-17(12-27)5-3-6-20(24)21-9-15(8-18-10-19(13-28)32-25(18)21)14-31-22-7-2-1-4-16(22)11-23(29)30/h1-10,28H,11-14,27H2,(H,29,30)
InChIKeyWGUHQEZBJNFCGJ-UHFFFAOYSA-N
MW435.45 g/mol
LogP4.40
Rot. Bonds8

About 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139560541) has the molecular formula C25H22FNO5 and a molecular weight of 435.45 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139560541
Molecular FormulaC25H22FNO5
Molecular Weight435.45 g/mol
Exact Mass435.15
IUPAC Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3cc(CO)oc23)c1F
InChIInChI=1S/C25H22FNO5/c26-24-17(12-27)5-3-6-20(24)21-9-15(8-18-10-19(13-28)32-25(18)21)14-31-22-7-2-1-4-16(22)11-23(29)30/h1-10,28H,11-14,27H2,(H,29,30)
InChIKeyWGUHQEZBJNFCGJ-UHFFFAOYSA-N
XLogP4.40
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.40
H-Bond Donors ≤ 53
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-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139560541) is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3cc(CO)oc23)c1F.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is WGUHQEZBJNFCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO5/c26-24-17(12-27)5-3-6-20(24)21-9-15(8-18-10-19(13-28)32-25(18)21)14-31-22-7-2-1-4-16(22)11-23(29)30/h1-10,28H,11-14,27H2,(H,29,30).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 435.45 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 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-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).