1-[2,6-dibromo-4-[1-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

C30H42Br4N4O4 — CID 46901062

IUPAC1-[2,6-dibromo-4-[1-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCC(c1cc(Br)c(OCC(O)CN2CCN(C)CC2)c(Br)c1)c1cc(Br)c(OCC(O)CN2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C30H42Br4N4O4/c1-20(21-12-25(31)29(26(32)13-21)41-18-23(39)16-37-8-4-35(2)5-9-37)22-14-27(33)30(28(34)15-22)42-19-24(40)17-38-10-6-36(3)7-11-38/h12-15,20,23-24,39-40H,4-11,16-19H2,1-3H3
InChIKeyMCOBOFAYSPSCNR-UHFFFAOYSA-N
MW842.31 g/mol
LogP4.86
Rot. Bonds12

About 1-[2,6-dibromo-4-[1-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

1-[2,6-dibromo-4-[1-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 46901062) has the molecular formula C30H42Br4N4O4 and a molecular weight of 842.31 g/mol. Its IUPAC name is 1-[2,6-dibromo-4-[1-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[2,6-dibromo-4-[1-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID46901062
Molecular FormulaC30H42Br4N4O4
Molecular Weight842.31 g/mol
Exact Mass837.99
IUPAC Name1-[2,6-dibromo-4-[1-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCC(c1cc(Br)c(OCC(O)CN2CCN(C)CC2)c(Br)c1)c1cc(Br)c(OCC(O)CN2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C30H42Br4N4O4/c1-20(21-12-25(31)29(26(32)13-21)41-18-23(39)16-37-8-4-35(2)5-9-37)22-14-27(33)30(28(34)15-22)42-19-24(40)17-38-10-6-36(3)7-11-38/h12-15,20,23-24,39-40H,4-11,16-19H2,1-3H3
InChIKeyMCOBOFAYSPSCNR-UHFFFAOYSA-N
XLogP4.86
TPSA71.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500842.31
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2,6-dibromo-4-[1-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dibromo-4-[1-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[2,6-dibromo-4-[1-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 46901062) is 1-[2,6-dibromo-4-[1-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[2,6-dibromo-4-[1-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[2,6-dibromo-4-[1-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is CC(c1cc(Br)c(OCC(O)CN2CCN(C)CC2)c(Br)c1)c1cc(Br)c(OCC(O)CN2CCN(C)CC2)c(Br)c1.
What is the InChIKey of 1-[2,6-dibromo-4-[1-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is MCOBOFAYSPSCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42Br4N4O4/c1-20(21-12-25(31)29(26(32)13-21)41-18-23(39)16-37-8-4-35(2)5-9-37)22-14-27(33)30(28(34)15-22)42-19-24(40)17-38-10-6-36(3)7-11-38/h12-15,20,23-24,39-40H,4-11,16-19H2,1-3H3.
What are the key properties of 1-[2,6-dibromo-4-[1-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
1-[2,6-dibromo-4-[1-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 842.31 g/mol, XLogP of 4.86, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dibromo-4-[1-[3,5-dibromo-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 46901062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).