2-[3-[6-chloro-1-(4-fluoro-3-methylphenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetic acid

C21H23ClFNO3 — CID 11474816

IUPAC2-[3-[6-chloro-1-(4-fluoro-3-methylphenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetic acid
SMILESCc1cc(C2(CCCN(C)CC(=O)O)OCc3ccc(Cl)cc32)ccc1F
InChIInChI=1S/C21H23ClFNO3/c1-14-10-16(5-7-19(14)23)21(8-3-9-24(2)12-20(25)26)18-11-17(22)6-4-15(18)13-27-21/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,25,26)
InChIKeyJVQZDCZIFSRDQU-UHFFFAOYSA-N
MW391.87 g/mol
LogP4.36
Rot. Bonds7

About 2-[3-[6-chloro-1-(4-fluoro-3-methylphenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetic acid

2-[3-[6-chloro-1-(4-fluoro-3-methylphenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetic acid (PubChem CID 11474816) has the molecular formula C21H23ClFNO3 and a molecular weight of 391.87 g/mol. Its IUPAC name is 2-[3-[6-chloro-1-(4-fluoro-3-methylphenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[6-chloro-1-(4-fluoro-3-methylphenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetic acid
PubChem CID11474816
Molecular FormulaC21H23ClFNO3
Molecular Weight391.87 g/mol
Exact Mass391.14
IUPAC Name2-[3-[6-chloro-1-(4-fluoro-3-methylphenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetic acid
SMILESCc1cc(C2(CCCN(C)CC(=O)O)OCc3ccc(Cl)cc32)ccc1F
InChIInChI=1S/C21H23ClFNO3/c1-14-10-16(5-7-19(14)23)21(8-3-9-24(2)12-20(25)26)18-11-17(22)6-4-15(18)13-27-21/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,25,26)
InChIKeyJVQZDCZIFSRDQU-UHFFFAOYSA-N
XLogP4.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-chloro-1-(4-fluoro-3-methylphenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetic acid?
The IUPAC name of 2-[3-[6-chloro-1-(4-fluoro-3-methylphenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetic acid (CID 11474816) is 2-[3-[6-chloro-1-(4-fluoro-3-methylphenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetic acid.
What is the SMILES notation for 2-[3-[6-chloro-1-(4-fluoro-3-methylphenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetic acid?
The canonical SMILES for 2-[3-[6-chloro-1-(4-fluoro-3-methylphenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetic acid is Cc1cc(C2(CCCN(C)CC(=O)O)OCc3ccc(Cl)cc32)ccc1F.
What is the InChIKey of 2-[3-[6-chloro-1-(4-fluoro-3-methylphenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetic acid?
The InChIKey is JVQZDCZIFSRDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO3/c1-14-10-16(5-7-19(14)23)21(8-3-9-24(2)12-20(25)26)18-11-17(22)6-4-15(18)13-27-21/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-[6-chloro-1-(4-fluoro-3-methylphenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetic acid?
2-[3-[6-chloro-1-(4-fluoro-3-methylphenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetic acid has a molecular weight of 391.87 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-chloro-1-(4-fluoro-3-methylphenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetic acid is sourced from PubChem (CID 11474816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).