(4-ethylphenyl)-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]methanone

C20H19Cl3N2O3 — CID 112821217

IUPAC(4-ethylphenyl)-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]methanone
SMILESCCc1ccc(C(=O)N2CCN(C(=O)c3c(O)c(Cl)cc(Cl)c3Cl)CC2)cc1
InChIInChI=1S/C20H19Cl3N2O3/c1-2-12-3-5-13(6-4-12)19(27)24-7-9-25(10-8-24)20(28)16-17(23)14(21)11-15(22)18(16)26/h3-6,11,26H,2,7-10H2,1H3
InChIKeyRJGOAGCPKLRXMC-UHFFFAOYSA-N
MW441.74 g/mol
LogP4.51
Rot. Bonds3

About (4-ethylphenyl)-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]methanone

(4-ethylphenyl)-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]methanone (PubChem CID 112821217) has the molecular formula C20H19Cl3N2O3 and a molecular weight of 441.74 g/mol. Its IUPAC name is (4-ethylphenyl)-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethylphenyl)-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]methanone
PubChem CID112821217
Molecular FormulaC20H19Cl3N2O3
Molecular Weight441.74 g/mol
Exact Mass440.05
IUPAC Name(4-ethylphenyl)-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]methanone
SMILESCCc1ccc(C(=O)N2CCN(C(=O)c3c(O)c(Cl)cc(Cl)c3Cl)CC2)cc1
InChIInChI=1S/C20H19Cl3N2O3/c1-2-12-3-5-13(6-4-12)19(27)24-7-9-25(10-8-24)20(28)16-17(23)14(21)11-15(22)18(16)26/h3-6,11,26H,2,7-10H2,1H3
InChIKeyRJGOAGCPKLRXMC-UHFFFAOYSA-N
XLogP4.51
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.74
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]methanone?
The IUPAC name of (4-ethylphenyl)-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]methanone (CID 112821217) is (4-ethylphenyl)-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-ethylphenyl)-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-ethylphenyl)-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]methanone is CCc1ccc(C(=O)N2CCN(C(=O)c3c(O)c(Cl)cc(Cl)c3Cl)CC2)cc1.
What is the InChIKey of (4-ethylphenyl)-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]methanone?
The InChIKey is RJGOAGCPKLRXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N2O3/c1-2-12-3-5-13(6-4-12)19(27)24-7-9-25(10-8-24)20(28)16-17(23)14(21)11-15(22)18(16)26/h3-6,11,26H,2,7-10H2,1H3.
What are the key properties of (4-ethylphenyl)-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]methanone?
(4-ethylphenyl)-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]methanone has a molecular weight of 441.74 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 112821217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).