3-(bromomethyl)-1-[2-[[2-[3-(bromomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-diol

C23H20Br2N2O4 — CID 54447856

IUPAC3-(bromomethyl)-1-[2-[[2-[3-(bromomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-diol
SMILESOc1cc(CBr)c(O)n1-c1ccccc1Cc1ccccc1-n1c(O)cc(CBr)c1O
InChIInChI=1S/C23H20Br2N2O4/c24-12-16-10-20(28)26(22(16)30)18-7-3-1-5-14(18)9-15-6-2-4-8-19(15)27-21(29)11-17(13-25)23(27)31/h1-8,10-11,28-31H,9,12-13H2
InChIKeyWSUUEVORBVLMQY-UHFFFAOYSA-N
MW548.23 g/mol
LogP5.47
Rot. Bonds6

About 3-(bromomethyl)-1-[2-[[2-[3-(bromomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-diol

3-(bromomethyl)-1-[2-[[2-[3-(bromomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-diol (PubChem CID 54447856) has the molecular formula C23H20Br2N2O4 and a molecular weight of 548.23 g/mol. Its IUPAC name is 3-(bromomethyl)-1-[2-[[2-[3-(bromomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(bromomethyl)-1-[2-[[2-[3-(bromomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-diol
PubChem CID54447856
Molecular FormulaC23H20Br2N2O4
Molecular Weight548.23 g/mol
Exact Mass545.98
IUPAC Name3-(bromomethyl)-1-[2-[[2-[3-(bromomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-diol
SMILESOc1cc(CBr)c(O)n1-c1ccccc1Cc1ccccc1-n1c(O)cc(CBr)c1O
InChIInChI=1S/C23H20Br2N2O4/c24-12-16-10-20(28)26(22(16)30)18-7-3-1-5-14(18)9-15-6-2-4-8-19(15)27-21(29)11-17(13-25)23(27)31/h1-8,10-11,28-31H,9,12-13H2
InChIKeyWSUUEVORBVLMQY-UHFFFAOYSA-N
XLogP5.47
TPSA90.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.23
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-[2-[[2-[3-(bromomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-diol?
The IUPAC name of 3-(bromomethyl)-1-[2-[[2-[3-(bromomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-diol (CID 54447856) is 3-(bromomethyl)-1-[2-[[2-[3-(bromomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-diol.
What is the SMILES notation for 3-(bromomethyl)-1-[2-[[2-[3-(bromomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-diol?
The canonical SMILES for 3-(bromomethyl)-1-[2-[[2-[3-(bromomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-diol is Oc1cc(CBr)c(O)n1-c1ccccc1Cc1ccccc1-n1c(O)cc(CBr)c1O.
What is the InChIKey of 3-(bromomethyl)-1-[2-[[2-[3-(bromomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-diol?
The InChIKey is WSUUEVORBVLMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Br2N2O4/c24-12-16-10-20(28)26(22(16)30)18-7-3-1-5-14(18)9-15-6-2-4-8-19(15)27-21(29)11-17(13-25)23(27)31/h1-8,10-11,28-31H,9,12-13H2.
What are the key properties of 3-(bromomethyl)-1-[2-[[2-[3-(bromomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-diol?
3-(bromomethyl)-1-[2-[[2-[3-(bromomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-diol has a molecular weight of 548.23 g/mol, XLogP of 5.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-[2-[[2-[3-(bromomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-diol is sourced from PubChem (CID 54447856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).