2-(2-chloro-4-fluorophenyl)-2-[3-(oxolan-3-yl)azepan-1-yl]acetic acid

C18H23ClFNO3 — CID 166325156

IUPAC2-(2-chloro-4-fluorophenyl)-2-[3-(oxolan-3-yl)azepan-1-yl]acetic acid
SMILESO=C(O)C(c1ccc(F)cc1Cl)N1CCCCC(C2CCOC2)C1
InChIInChI=1S/C18H23ClFNO3/c19-16-9-14(20)4-5-15(16)17(18(22)23)21-7-2-1-3-12(10-21)13-6-8-24-11-13/h4-5,9,12-13,17H,1-3,6-8,10-11H2,(H,22,23)
InChIKeyGBSPZPXOACDFGA-UHFFFAOYSA-N
MW355.84 g/mol
LogP3.74
Rot. Bonds4

About 2-(2-chloro-4-fluorophenyl)-2-[3-(oxolan-3-yl)azepan-1-yl]acetic acid

2-(2-chloro-4-fluorophenyl)-2-[3-(oxolan-3-yl)azepan-1-yl]acetic acid (PubChem CID 166325156) has the molecular formula C18H23ClFNO3 and a molecular weight of 355.84 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-2-[3-(oxolan-3-yl)azepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-2-[3-(oxolan-3-yl)azepan-1-yl]acetic acid
PubChem CID166325156
Molecular FormulaC18H23ClFNO3
Molecular Weight355.84 g/mol
Exact Mass355.14
IUPAC Name2-(2-chloro-4-fluorophenyl)-2-[3-(oxolan-3-yl)azepan-1-yl]acetic acid
SMILESO=C(O)C(c1ccc(F)cc1Cl)N1CCCCC(C2CCOC2)C1
InChIInChI=1S/C18H23ClFNO3/c19-16-9-14(20)4-5-15(16)17(18(22)23)21-7-2-1-3-12(10-21)13-6-8-24-11-13/h4-5,9,12-13,17H,1-3,6-8,10-11H2,(H,22,23)
InChIKeyGBSPZPXOACDFGA-UHFFFAOYSA-N
XLogP3.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-2-[3-(oxolan-3-yl)azepan-1-yl]acetic acid?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-2-[3-(oxolan-3-yl)azepan-1-yl]acetic acid (CID 166325156) is 2-(2-chloro-4-fluorophenyl)-2-[3-(oxolan-3-yl)azepan-1-yl]acetic acid.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-2-[3-(oxolan-3-yl)azepan-1-yl]acetic acid?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-2-[3-(oxolan-3-yl)azepan-1-yl]acetic acid is O=C(O)C(c1ccc(F)cc1Cl)N1CCCCC(C2CCOC2)C1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-2-[3-(oxolan-3-yl)azepan-1-yl]acetic acid?
The InChIKey is GBSPZPXOACDFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFNO3/c19-16-9-14(20)4-5-15(16)17(18(22)23)21-7-2-1-3-12(10-21)13-6-8-24-11-13/h4-5,9,12-13,17H,1-3,6-8,10-11H2,(H,22,23).
What are the key properties of 2-(2-chloro-4-fluorophenyl)-2-[3-(oxolan-3-yl)azepan-1-yl]acetic acid?
2-(2-chloro-4-fluorophenyl)-2-[3-(oxolan-3-yl)azepan-1-yl]acetic acid has a molecular weight of 355.84 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-2-[3-(oxolan-3-yl)azepan-1-yl]acetic acid is sourced from PubChem (CID 166325156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).