3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid

C20H22ClNO4 — CID 68998465

IUPAC3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO4/c21-15-3-5-18(6-4-15)26-19-9-7-17(8-10-19)25-14-16-2-1-12-22(16)13-11-20(23)24/h3-10,16H,1-2,11-14H2,(H,23,24)
InChIKeyRKVMCLQIEMOIKL-UHFFFAOYSA-N
MW375.85 g/mol
LogP4.45
Rot. Bonds8

About 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid

3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 68998465) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid
PubChem CID68998465
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Name3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO4/c21-15-3-5-18(6-4-15)26-19-9-7-17(8-10-19)25-14-16-2-1-12-22(16)13-11-20(23)24/h3-10,16H,1-2,11-14H2,(H,23,24)
InChIKeyRKVMCLQIEMOIKL-UHFFFAOYSA-N
XLogP4.45
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid (CID 68998465) is 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid is O=C(O)CCN1CCCC1COc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is RKVMCLQIEMOIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c21-15-3-5-18(6-4-15)26-19-9-7-17(8-10-19)25-14-16-2-1-12-22(16)13-11-20(23)24/h3-10,16H,1-2,11-14H2,(H,23,24).
What are the key properties of 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid?
3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 375.85 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 68998465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).