4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]butanoic acid

C22H26ClNO4 — CID 46861647

IUPAC4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H26ClNO4/c23-17-6-8-20(9-7-17)28-21-12-10-19(11-13-21)27-16-18-4-1-2-14-24(18)15-3-5-22(25)26/h6-13,18H,1-5,14-16H2,(H,25,26)/t18-/m0/s1
InChIKeyLHVWRDUSOBRVEA-SFHVURJKSA-N
MW403.91 g/mol
LogP5.23
Rot. Bonds9

About 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]butanoic acid

4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]butanoic acid (PubChem CID 46861647) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]butanoic acid
PubChem CID46861647
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Name4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H26ClNO4/c23-17-6-8-20(9-7-17)28-21-12-10-19(11-13-21)27-16-18-4-1-2-14-24(18)15-3-5-22(25)26/h6-13,18H,1-5,14-16H2,(H,25,26)/t18-/m0/s1
InChIKeyLHVWRDUSOBRVEA-SFHVURJKSA-N
XLogP5.23
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]butanoic acid?
The IUPAC name of 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]butanoic acid (CID 46861647) is 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]butanoic acid is O=C(O)CCCN1CCCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]butanoic acid?
The InChIKey is LHVWRDUSOBRVEA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26ClNO4/c23-17-6-8-20(9-7-17)28-21-12-10-19(11-13-21)27-16-18-4-1-2-14-24(18)15-3-5-22(25)26/h6-13,18H,1-5,14-16H2,(H,25,26)/t18-/m0/s1.
What are the key properties of 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]butanoic acid?
4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]butanoic acid has a molecular weight of 403.91 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 46861647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).