2-[4-[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C26H31Cl2N3O4 — CID 11341378

IUPAC2-[4-[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H31Cl2N3O4/c1-34-23-7-5-20(16-24(23)35-15-8-19-4-6-21(27)17-22(19)28)26(33)31-13-11-29(12-14-31)18-25(32)30-9-2-3-10-30/h4-7,16-17H,2-3,8-15,18H2,1H3
InChIKeyIHTKSQOVIZSQLM-UHFFFAOYSA-N
MW520.46 g/mol
LogP4.00
Rot. Bonds8

About 2-[4-[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 11341378) has the molecular formula C26H31Cl2N3O4 and a molecular weight of 520.46 g/mol. Its IUPAC name is 2-[4-[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID11341378
Molecular FormulaC26H31Cl2N3O4
Molecular Weight520.46 g/mol
Exact Mass519.17
IUPAC Name2-[4-[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H31Cl2N3O4/c1-34-23-7-5-20(16-24(23)35-15-8-19-4-6-21(27)17-22(19)28)26(33)31-13-11-29(12-14-31)18-25(32)30-9-2-3-10-30/h4-7,16-17H,2-3,8-15,18H2,1H3
InChIKeyIHTKSQOVIZSQLM-UHFFFAOYSA-N
XLogP4.00
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 11341378) is 2-[4-[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is COc1ccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[4-[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is IHTKSQOVIZSQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N3O4/c1-34-23-7-5-20(16-24(23)35-15-8-19-4-6-21(27)17-22(19)28)26(33)31-13-11-29(12-14-31)18-25(32)30-9-2-3-10-30/h4-7,16-17H,2-3,8-15,18H2,1H3.
What are the key properties of 2-[4-[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 520.46 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 11341378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).