2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethanone

C21H21BrCl2N2O2 — CID 54184920

IUPAC2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CC1OCCc2cc(Br)ccc21)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H21BrCl2N2O2/c22-15-1-3-17-14(11-15)5-10-28-20(17)13-21(27)26-8-6-25(7-9-26)16-2-4-18(23)19(24)12-16/h1-4,11-12,20H,5-10,13H2
InChIKeyPEKVBNJALLACHQ-UHFFFAOYSA-N
MW484.22 g/mol
LogP5.11
Rot. Bonds3

About 2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethanone

2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethanone (PubChem CID 54184920) has the molecular formula C21H21BrCl2N2O2 and a molecular weight of 484.22 g/mol. Its IUPAC name is 2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethanone
PubChem CID54184920
Molecular FormulaC21H21BrCl2N2O2
Molecular Weight484.22 g/mol
Exact Mass482.02
IUPAC Name2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CC1OCCc2cc(Br)ccc21)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H21BrCl2N2O2/c22-15-1-3-17-14(11-15)5-10-28-20(17)13-21(27)26-8-6-25(7-9-26)16-2-4-18(23)19(24)12-16/h1-4,11-12,20H,5-10,13H2
InChIKeyPEKVBNJALLACHQ-UHFFFAOYSA-N
XLogP5.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.22
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethanone (CID 54184920) is 2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethanone is O=C(CC1OCCc2cc(Br)ccc21)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethanone?
The InChIKey is PEKVBNJALLACHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrCl2N2O2/c22-15-1-3-17-14(11-15)5-10-28-20(17)13-21(27)26-8-6-25(7-9-26)16-2-4-18(23)19(24)12-16/h1-4,11-12,20H,5-10,13H2.
What are the key properties of 2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethanone?
2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethanone has a molecular weight of 484.22 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 54184920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).