2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-phenylbutyl]amino]acetic acid

C27H27F2NO4 — CID 21301094

IUPAC2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-phenylbutyl]amino]acetic acid
SMILESO=C(O)CNCCCC(Oc1ccc(C(F)(F)c2cccc3c2CCO3)cc1)c1ccccc1
InChIInChI=1S/C27H27F2NO4/c28-27(29,23-8-4-9-25-22(23)15-17-33-25)20-11-13-21(14-12-20)34-24(19-6-2-1-3-7-19)10-5-16-30-18-26(31)32/h1-4,6-9,11-14,24,30H,5,10,15-18H2,(H,31,32)
InChIKeySGSLYNZYNVUVJB-UHFFFAOYSA-N
MW467.51 g/mol
LogP5.34
Rot. Bonds11

About 2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-phenylbutyl]amino]acetic acid

2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-phenylbutyl]amino]acetic acid (PubChem CID 21301094) has the molecular formula C27H27F2NO4 and a molecular weight of 467.51 g/mol. Its IUPAC name is 2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-phenylbutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-phenylbutyl]amino]acetic acid
PubChem CID21301094
Molecular FormulaC27H27F2NO4
Molecular Weight467.51 g/mol
Exact Mass467.19
IUPAC Name2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-phenylbutyl]amino]acetic acid
SMILESO=C(O)CNCCCC(Oc1ccc(C(F)(F)c2cccc3c2CCO3)cc1)c1ccccc1
InChIInChI=1S/C27H27F2NO4/c28-27(29,23-8-4-9-25-22(23)15-17-33-25)20-11-13-21(14-12-20)34-24(19-6-2-1-3-7-19)10-5-16-30-18-26(31)32/h1-4,6-9,11-14,24,30H,5,10,15-18H2,(H,31,32)
InChIKeySGSLYNZYNVUVJB-UHFFFAOYSA-N
XLogP5.34
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.51
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-phenylbutyl]amino]acetic acid?
The IUPAC name of 2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-phenylbutyl]amino]acetic acid (CID 21301094) is 2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-phenylbutyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-phenylbutyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-phenylbutyl]amino]acetic acid is O=C(O)CNCCCC(Oc1ccc(C(F)(F)c2cccc3c2CCO3)cc1)c1ccccc1.
What is the InChIKey of 2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-phenylbutyl]amino]acetic acid?
The InChIKey is SGSLYNZYNVUVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO4/c28-27(29,23-8-4-9-25-22(23)15-17-33-25)20-11-13-21(14-12-20)34-24(19-6-2-1-3-7-19)10-5-16-30-18-26(31)32/h1-4,6-9,11-14,24,30H,5,10,15-18H2,(H,31,32).
What are the key properties of 2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-phenylbutyl]amino]acetic acid?
2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-phenylbutyl]amino]acetic acid has a molecular weight of 467.51 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-phenylbutyl]amino]acetic acid is sourced from PubChem (CID 21301094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).