2-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)acetaldehyde

C23H29FN2O5 — CID 87612146

IUPAC2-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)acetaldehyde
SMILESCOc1cc(C(C=O)N2CCN(CCOc3ccccc3F)CC2)cc(OC)c1OC
InChIInChI=1S/C23H29FN2O5/c1-28-21-14-17(15-22(29-2)23(21)30-3)19(16-27)26-10-8-25(9-11-26)12-13-31-20-7-5-4-6-18(20)24/h4-7,14-16,19H,8-13H2,1-3H3
InChIKeyOCNOWNWYIBYRLR-UHFFFAOYSA-N
MW432.49 g/mol
LogP2.79
Rot. Bonds10

About 2-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)acetaldehyde

2-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)acetaldehyde (PubChem CID 87612146) has the molecular formula C23H29FN2O5 and a molecular weight of 432.49 g/mol. Its IUPAC name is 2-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)acetaldehyde.

Molecular Properties

Compound Name2-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)acetaldehyde
PubChem CID87612146
Molecular FormulaC23H29FN2O5
Molecular Weight432.49 g/mol
Exact Mass432.21
IUPAC Name2-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)acetaldehyde
SMILESCOc1cc(C(C=O)N2CCN(CCOc3ccccc3F)CC2)cc(OC)c1OC
InChIInChI=1S/C23H29FN2O5/c1-28-21-14-17(15-22(29-2)23(21)30-3)19(16-27)26-10-8-25(9-11-26)12-13-31-20-7-5-4-6-18(20)24/h4-7,14-16,19H,8-13H2,1-3H3
InChIKeyOCNOWNWYIBYRLR-UHFFFAOYSA-N
XLogP2.79
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)acetaldehyde?
The IUPAC name of 2-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)acetaldehyde (CID 87612146) is 2-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)acetaldehyde.
What is the SMILES notation for 2-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)acetaldehyde?
The canonical SMILES for 2-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)acetaldehyde is COc1cc(C(C=O)N2CCN(CCOc3ccccc3F)CC2)cc(OC)c1OC.
What is the InChIKey of 2-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)acetaldehyde?
The InChIKey is OCNOWNWYIBYRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5/c1-28-21-14-17(15-22(29-2)23(21)30-3)19(16-27)26-10-8-25(9-11-26)12-13-31-20-7-5-4-6-18(20)24/h4-7,14-16,19H,8-13H2,1-3H3.
What are the key properties of 2-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)acetaldehyde?
2-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)acetaldehyde has a molecular weight of 432.49 g/mol, XLogP of 2.79, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)acetaldehyde is sourced from PubChem (CID 87612146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).