2-[3-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-4-carbamoyl-2-fluorophenoxy]acetic acid

C24H20ClFN2O5 — CID 172635291

IUPAC2-[3-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-4-carbamoyl-2-fluorophenoxy]acetic acid
SMILESNCC1(c2ccccc2)Cc2c(ccc(Cl)c2-c2c(C(N)=O)ccc(OCC(=O)O)c2F)O1
InChIInChI=1S/C24H20ClFN2O5/c25-16-7-9-17-15(10-24(12-27,33-17)13-4-2-1-3-5-13)20(16)21-14(23(28)31)6-8-18(22(21)26)32-11-19(29)30/h1-9H,10-12,27H2,(H2,28,31)(H,29,30)
InChIKeyVPZUSHMYZGRBGV-UHFFFAOYSA-N
MW470.88 g/mol
LogP3.50
Rot. Bonds7

About 2-[3-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-4-carbamoyl-2-fluorophenoxy]acetic acid

2-[3-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-4-carbamoyl-2-fluorophenoxy]acetic acid (PubChem CID 172635291) has the molecular formula C24H20ClFN2O5 and a molecular weight of 470.88 g/mol. Its IUPAC name is 2-[3-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-4-carbamoyl-2-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-4-carbamoyl-2-fluorophenoxy]acetic acid
PubChem CID172635291
Molecular FormulaC24H20ClFN2O5
Molecular Weight470.88 g/mol
Exact Mass470.10
IUPAC Name2-[3-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-4-carbamoyl-2-fluorophenoxy]acetic acid
SMILESNCC1(c2ccccc2)Cc2c(ccc(Cl)c2-c2c(C(N)=O)ccc(OCC(=O)O)c2F)O1
InChIInChI=1S/C24H20ClFN2O5/c25-16-7-9-17-15(10-24(12-27,33-17)13-4-2-1-3-5-13)20(16)21-14(23(28)31)6-8-18(22(21)26)32-11-19(29)30/h1-9H,10-12,27H2,(H2,28,31)(H,29,30)
InChIKeyVPZUSHMYZGRBGV-UHFFFAOYSA-N
XLogP3.50
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.88
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[3-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-4-carbamoyl-2-fluorophenoxy]acetic acid with MolForge

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Related Compounds

2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide
CID 156856383
2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)benzamide
CID 156855666
4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide
CID 156855927
4-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide
CID 156855687
2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
CID 157340416
2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-chlorobenzamide;2,2,2-trifluoroacetic acid
CID 166749007
2-[2-(aminomethyl)-5-chloro-2-(1,3-thiazol-4-yl)-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 156855867
tert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 168860378
[(2S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid
CID 166749067
methyl 2-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorobenzoate
CID 156855634
2-[2-(aminomethyl)-5-chloro-3-hydroxy-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
CID 156855597
tert-butyl N-[2-[2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethyl]carbamate
CID 166767851

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-4-carbamoyl-2-fluorophenoxy]acetic acid?
The IUPAC name of 2-[3-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-4-carbamoyl-2-fluorophenoxy]acetic acid (CID 172635291) is 2-[3-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-4-carbamoyl-2-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-4-carbamoyl-2-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-4-carbamoyl-2-fluorophenoxy]acetic acid is NCC1(c2ccccc2)Cc2c(ccc(Cl)c2-c2c(C(N)=O)ccc(OCC(=O)O)c2F)O1.
What is the InChIKey of 2-[3-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-4-carbamoyl-2-fluorophenoxy]acetic acid?
The InChIKey is VPZUSHMYZGRBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O5/c25-16-7-9-17-15(10-24(12-27,33-17)13-4-2-1-3-5-13)20(16)21-14(23(28)31)6-8-18(22(21)26)32-11-19(29)30/h1-9H,10-12,27H2,(H2,28,31)(H,29,30).
What are the key properties of 2-[3-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-4-carbamoyl-2-fluorophenoxy]acetic acid?
2-[3-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-4-carbamoyl-2-fluorophenoxy]acetic acid has a molecular weight of 470.88 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-4-carbamoyl-2-fluorophenoxy]acetic acid is sourced from PubChem (CID 172635291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).