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

C27H26F3NO4 — CID 21301093

IUPAC2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-(4-fluorophenyl)butyl]amino]acetic acid
SMILESO=C(O)CNCCCC(Oc1ccc(C(F)(F)c2cccc3c2CCO3)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H26F3NO4/c28-20-10-6-18(7-11-20)24(5-2-15-31-17-26(32)33)35-21-12-8-19(9-13-21)27(29,30)23-3-1-4-25-22(23)14-16-34-25/h1,3-4,6-13,24,31H,2,5,14-17H2,(H,32,33)
InChIKeyXLZBMUCECNMSST-UHFFFAOYSA-N
MW485.50 g/mol
LogP5.48
Rot. Bonds11

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

2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-(4-fluorophenyl)butyl]amino]acetic acid (PubChem CID 21301093) has the molecular formula C27H26F3NO4 and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-(4-fluorophenyl)butyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-(4-fluorophenyl)butyl]amino]acetic acid
PubChem CID21301093
Molecular FormulaC27H26F3NO4
Molecular Weight485.50 g/mol
Exact Mass485.18
IUPAC Name2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-(4-fluorophenyl)butyl]amino]acetic acid
SMILESO=C(O)CNCCCC(Oc1ccc(C(F)(F)c2cccc3c2CCO3)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H26F3NO4/c28-20-10-6-18(7-11-20)24(5-2-15-31-17-26(32)33)35-21-12-8-19(9-13-21)27(29,30)23-3-1-4-25-22(23)14-16-34-25/h1,3-4,6-13,24,31H,2,5,14-17H2,(H,32,33)
InChIKeyXLZBMUCECNMSST-UHFFFAOYSA-N
XLogP5.48
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 55.48
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-(4-fluorophenyl)butyl]amino]acetic acid?
The IUPAC name of 2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-(4-fluorophenyl)butyl]amino]acetic acid (CID 21301093) is 2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-(4-fluorophenyl)butyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-(4-fluorophenyl)butyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-(4-fluorophenyl)butyl]amino]acetic acid is O=C(O)CNCCCC(Oc1ccc(C(F)(F)c2cccc3c2CCO3)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-(4-fluorophenyl)butyl]amino]acetic acid?
The InChIKey is XLZBMUCECNMSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO4/c28-20-10-6-18(7-11-20)24(5-2-15-31-17-26(32)33)35-21-12-8-19(9-13-21)27(29,30)23-3-1-4-25-22(23)14-16-34-25/h1,3-4,6-13,24,31H,2,5,14-17H2,(H,32,33).
What are the key properties of 2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-(4-fluorophenyl)butyl]amino]acetic acid?
2-[[4-[4-[2,3-dihydro-1-benzofuran-4-yl(difluoro)methyl]phenoxy]-4-(4-fluorophenyl)butyl]amino]acetic acid has a molecular weight of 485.50 g/mol, XLogP of 5.48, 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-(4-fluorophenyl)butyl]amino]acetic acid is sourced from PubChem (CID 21301093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).