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

C24H20FNO4 — CID 139560878

IUPAC2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)c1F
InChIInChI=1S/C24H20FNO4/c25-23-18(13-26)5-3-6-19(23)20-11-15(10-17-8-9-29-24(17)20)14-30-21-7-2-1-4-16(21)12-22(27)28/h1-11H,12-14,26H2,(H,27,28)
InChIKeyMBXVPYNPVFWMAB-UHFFFAOYSA-N
MW405.43 g/mol
LogP4.90
Rot. Bonds7

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

2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139560878) has the molecular formula C24H20FNO4 and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139560878
Molecular FormulaC24H20FNO4
Molecular Weight405.43 g/mol
Exact Mass405.14
IUPAC Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)c1F
InChIInChI=1S/C24H20FNO4/c25-23-18(13-26)5-3-6-19(23)20-11-15(10-17-8-9-29-24(17)20)14-30-21-7-2-1-4-16(21)12-22(27)28/h1-11H,12-14,26H2,(H,27,28)
InChIKeyMBXVPYNPVFWMAB-UHFFFAOYSA-N
XLogP4.90
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-3-methoxyphenyl]acetate
CID 139559790
2-[2-[[7-[3-(1-Amino-2-fluoroethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139559804
2-[2-[[7-[3-(Aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139559977
2-[2-[[7-[3-(Aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetic acid
CID 139560013
2-[2-[[7-[3-(Aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560016
2-[2-[[7-[3-(Aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetic acid
CID 139560019
2-[2-[[7-[3-(Aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid
CID 139560050
2-[2-[[7-[3-(1-Amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560052
2-[2-[[7-[3-(Aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560085
2-[2-[[7-[3-(Aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid
CID 139560101
2-[2-[[7-[3-(Aminomethyl)-2-fluorophenyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560104
2-[2-[[7-[3-(Aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid
CID 139560106

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139560878) is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)c1F.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is MBXVPYNPVFWMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO4/c25-23-18(13-26)5-3-6-19(23)20-11-15(10-17-8-9-29-24(17)20)14-30-21-7-2-1-4-16(21)12-22(27)28/h1-11H,12-14,26H2,(H,27,28).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 405.43 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).