[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

C25H25Cl2N3O3 — CID 11329232

IUPAC[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H25Cl2N3O3/c1-32-23-5-3-19(16-24(23)33-15-8-18-2-4-20(26)17-22(18)27)25(31)30-13-11-29(12-14-30)21-6-9-28-10-7-21/h2-7,9-10,16-17H,8,11-15H2,1H3
InChIKeyGWDRNDFJJHXBAV-UHFFFAOYSA-N
MW486.40 g/mol
LogP4.98
Rot. Bonds7

About [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 11329232) has the molecular formula C25H25Cl2N3O3 and a molecular weight of 486.40 g/mol. Its IUPAC name is [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID11329232
Molecular FormulaC25H25Cl2N3O3
Molecular Weight486.40 g/mol
Exact Mass485.13
IUPAC Name[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H25Cl2N3O3/c1-32-23-5-3-19(16-24(23)33-15-8-18-2-4-20(26)17-22(18)27)25(31)30-13-11-29(12-14-30)21-6-9-28-10-7-21/h2-7,9-10,16-17H,8,11-15H2,1H3
InChIKeyGWDRNDFJJHXBAV-UHFFFAOYSA-N
XLogP4.98
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 11329232) is [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is COc1ccc(C(=O)N2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is GWDRNDFJJHXBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O3/c1-32-23-5-3-19(16-24(23)33-15-8-18-2-4-20(26)17-22(18)27)25(31)30-13-11-29(12-14-30)21-6-9-28-10-7-21/h2-7,9-10,16-17H,8,11-15H2,1H3.
What are the key properties of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 486.40 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 11329232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).