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

C24H19F2NO4 — CID 139560486

IUPAC2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)c(F)c3ccoc23)c1F
InChIInChI=1S/C24H19F2NO4/c25-22-15(12-27)5-3-6-17(22)19-10-16(23(26)18-8-9-30-24(18)19)13-31-20-7-2-1-4-14(20)11-21(28)29/h1-10H,11-13,27H2,(H,28,29)
InChIKeyVQJKXJFLPIDVOS-UHFFFAOYSA-N
MW423.42 g/mol
LogP5.04
Rot. Bonds7

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

2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139560486) has the molecular formula C24H19F2NO4 and a molecular weight of 423.42 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139560486
Molecular FormulaC24H19F2NO4
Molecular Weight423.42 g/mol
Exact Mass423.13
IUPAC Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)c(F)c3ccoc23)c1F
InChIInChI=1S/C24H19F2NO4/c25-22-15(12-27)5-3-6-17(22)19-10-16(23(26)18-8-9-30-24(18)19)13-31-20-7-2-1-4-14(20)11-21(28)29/h1-10H,11-13,27H2,(H,28,29)
InChIKeyVQJKXJFLPIDVOS-UHFFFAOYSA-N
XLogP5.04
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.42
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(3-{[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl}benzoyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid
CID 89555417
(2S)-2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-methylamino]propanoic acid
CID 90384559
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139560486) is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)c(F)c3ccoc23)c1F.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is VQJKXJFLPIDVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NO4/c25-22-15(12-27)5-3-6-17(22)19-10-16(23(26)18-8-9-30-24(18)19)13-31-20-7-2-1-4-14(20)11-21(28)29/h1-10H,11-13,27H2,(H,28,29).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 423.42 g/mol, XLogP of 5.04, 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]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).