3-bromo-2-[[(2S,3S)-3-[(6-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]butan-2-yl]iminomethyl]-6-methoxyphenol

C20H22Br2N2O4 — CID 162415880

IUPAC3-bromo-2-[[(2S,3S)-3-[(6-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]butan-2-yl]iminomethyl]-6-methoxyphenol
SMILESCOc1ccc(Br)c(/C=N/[C@@H](C)[C@H](C)/N=C/c2c(Br)ccc(OC)c2O)c1O
InChIInChI=1S/C20H22Br2N2O4/c1-11(23-9-13-15(21)5-7-17(27-3)19(13)25)12(2)24-10-14-16(22)6-8-18(28-4)20(14)26/h5-12,25-26H,1-4H3/b23-9+,24-10+/t11-,12-/m0/s1
InChIKeyRKUYLVICZCQNPO-XRIIBFBVSA-N
MW514.21 g/mol
LogP4.95
Rot. Bonds7

About 3-bromo-2-[[(2S,3S)-3-[(6-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]butan-2-yl]iminomethyl]-6-methoxyphenol

3-bromo-2-[[(2S,3S)-3-[(6-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]butan-2-yl]iminomethyl]-6-methoxyphenol (PubChem CID 162415880) has the molecular formula C20H22Br2N2O4 and a molecular weight of 514.21 g/mol. Its IUPAC name is 3-bromo-2-[[(2S,3S)-3-[(6-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]butan-2-yl]iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name3-bromo-2-[[(2S,3S)-3-[(6-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]butan-2-yl]iminomethyl]-6-methoxyphenol
PubChem CID162415880
Molecular FormulaC20H22Br2N2O4
Molecular Weight514.21 g/mol
Exact Mass511.99
IUPAC Name3-bromo-2-[[(2S,3S)-3-[(6-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]butan-2-yl]iminomethyl]-6-methoxyphenol
SMILESCOc1ccc(Br)c(/C=N/[C@@H](C)[C@H](C)/N=C/c2c(Br)ccc(OC)c2O)c1O
InChIInChI=1S/C20H22Br2N2O4/c1-11(23-9-13-15(21)5-7-17(27-3)19(13)25)12(2)24-10-14-16(22)6-8-18(28-4)20(14)26/h5-12,25-26H,1-4H3/b23-9+,24-10+/t11-,12-/m0/s1
InChIKeyRKUYLVICZCQNPO-XRIIBFBVSA-N
XLogP4.95
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.21
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[(2S,3S)-3-[(6-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]butan-2-yl]iminomethyl]-6-methoxyphenol?
The IUPAC name of 3-bromo-2-[[(2S,3S)-3-[(6-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]butan-2-yl]iminomethyl]-6-methoxyphenol (CID 162415880) is 3-bromo-2-[[(2S,3S)-3-[(6-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]butan-2-yl]iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 3-bromo-2-[[(2S,3S)-3-[(6-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]butan-2-yl]iminomethyl]-6-methoxyphenol?
The canonical SMILES for 3-bromo-2-[[(2S,3S)-3-[(6-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]butan-2-yl]iminomethyl]-6-methoxyphenol is COc1ccc(Br)c(/C=N/[C@@H](C)[C@H](C)/N=C/c2c(Br)ccc(OC)c2O)c1O.
What is the InChIKey of 3-bromo-2-[[(2S,3S)-3-[(6-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]butan-2-yl]iminomethyl]-6-methoxyphenol?
The InChIKey is RKUYLVICZCQNPO-XRIIBFBVSA-N. The full InChI is InChI=1S/C20H22Br2N2O4/c1-11(23-9-13-15(21)5-7-17(27-3)19(13)25)12(2)24-10-14-16(22)6-8-18(28-4)20(14)26/h5-12,25-26H,1-4H3/b23-9+,24-10+/t11-,12-/m0/s1.
What are the key properties of 3-bromo-2-[[(2S,3S)-3-[(6-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]butan-2-yl]iminomethyl]-6-methoxyphenol?
3-bromo-2-[[(2S,3S)-3-[(6-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]butan-2-yl]iminomethyl]-6-methoxyphenol has a molecular weight of 514.21 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[(2S,3S)-3-[(6-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]butan-2-yl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 162415880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).