2-[5-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid

C21H21ClFNO5 — CID 10342156

IUPAC2-[5-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)ccc1OCC(=O)N1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C21H21ClFNO5/c22-15-1-6-19(14(11-15)12-21(26)27)28-13-20(25)24-9-7-18(8-10-24)29-17-4-2-16(23)3-5-17/h1-6,11,18H,7-10,12-13H2,(H,26,27)
InChIKeyVXDKSAXEBFHXFN-UHFFFAOYSA-N
MW421.85 g/mol
LogP3.56
Rot. Bonds7

About 2-[5-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid

2-[5-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid (PubChem CID 10342156) has the molecular formula C21H21ClFNO5 and a molecular weight of 421.85 g/mol. Its IUPAC name is 2-[5-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid
PubChem CID10342156
Molecular FormulaC21H21ClFNO5
Molecular Weight421.85 g/mol
Exact Mass421.11
IUPAC Name2-[5-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)ccc1OCC(=O)N1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C21H21ClFNO5/c22-15-1-6-19(14(11-15)12-21(26)27)28-13-20(25)24-9-7-18(8-10-24)29-17-4-2-16(23)3-5-17/h1-6,11,18H,7-10,12-13H2,(H,26,27)
InChIKeyVXDKSAXEBFHXFN-UHFFFAOYSA-N
XLogP3.56
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.85
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid?
The IUPAC name of 2-[5-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid (CID 10342156) is 2-[5-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid is O=C(O)Cc1cc(Cl)ccc1OCC(=O)N1CCC(Oc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[5-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid?
The InChIKey is VXDKSAXEBFHXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFNO5/c22-15-1-6-19(14(11-15)12-21(26)27)28-13-20(25)24-9-7-18(8-10-24)29-17-4-2-16(23)3-5-17/h1-6,11,18H,7-10,12-13H2,(H,26,27).
What are the key properties of 2-[5-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid?
2-[5-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid has a molecular weight of 421.85 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethoxy]phenyl]acetic acid is sourced from PubChem (CID 10342156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).