[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

C24H29FN2O4 — CID 46607186

IUPAC[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)OCC(=O)N2CCN(c3ccccc3F)CC2)ccc1C(C)C
InChIInChI=1S/C24H29FN2O4/c1-17(2)20-9-8-19(14-18(20)3)30-16-24(29)31-15-23(28)27-12-10-26(11-13-27)22-7-5-4-6-21(22)25/h4-9,14,17H,10-13,15-16H2,1-3H3
InChIKeyVDCLTPCKBIJMEN-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.53
Rot. Bonds7

About [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (PubChem CID 46607186) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
PubChem CID46607186
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)OCC(=O)N2CCN(c3ccccc3F)CC2)ccc1C(C)C
InChIInChI=1S/C24H29FN2O4/c1-17(2)20-9-8-19(14-18(20)3)30-16-24(29)31-15-23(28)27-12-10-26(11-13-27)22-7-5-4-6-21(22)25/h4-9,14,17H,10-13,15-16H2,1-3H3
InChIKeyVDCLTPCKBIJMEN-UHFFFAOYSA-N
XLogP3.53
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (CID 46607186) is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate is Cc1cc(OCC(=O)OCC(=O)N2CCN(c3ccccc3F)CC2)ccc1C(C)C.
What is the InChIKey of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The InChIKey is VDCLTPCKBIJMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-17(2)20-9-8-19(14-18(20)3)30-16-24(29)31-15-23(28)27-12-10-26(11-13-27)22-7-5-4-6-21(22)25/h4-9,14,17H,10-13,15-16H2,1-3H3.
What are the key properties of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate has a molecular weight of 428.50 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 46607186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).