4-bromo-2-[[2-[3-[2-[[(5-bromo-2-hydroxyphenyl)methylideneamino]methyl]phenoxy]-2-hydroxypropoxy]phenyl]methyliminomethyl]phenol

C31H28Br2N2O5 — CID 139205120

IUPAC4-bromo-2-[[2-[3-[2-[[(5-bromo-2-hydroxyphenyl)methylideneamino]methyl]phenoxy]-2-hydroxypropoxy]phenyl]methyliminomethyl]phenol
SMILESOc1ccc(Br)cc1/C=N/Cc1ccccc1OCC(O)COc1ccccc1C/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C31H28Br2N2O5/c32-25-9-11-28(37)23(13-25)17-34-15-21-5-1-3-7-30(21)39-19-27(36)20-40-31-8-4-2-6-22(31)16-35-18-24-14-26(33)10-12-29(24)38/h1-14,17-18,27,36-38H,15-16,19-20H2/b34-17+,35-18+
InChIKeyMAWWACCZJMXHAO-JZFGTTBJSA-N
MW668.38 g/mol
LogP6.68
Rot. Bonds12

About 4-bromo-2-[[2-[3-[2-[[(5-bromo-2-hydroxyphenyl)methylideneamino]methyl]phenoxy]-2-hydroxypropoxy]phenyl]methyliminomethyl]phenol

4-bromo-2-[[2-[3-[2-[[(5-bromo-2-hydroxyphenyl)methylideneamino]methyl]phenoxy]-2-hydroxypropoxy]phenyl]methyliminomethyl]phenol (PubChem CID 139205120) has the molecular formula C31H28Br2N2O5 and a molecular weight of 668.38 g/mol. Its IUPAC name is 4-bromo-2-[[2-[3-[2-[[(5-bromo-2-hydroxyphenyl)methylideneamino]methyl]phenoxy]-2-hydroxypropoxy]phenyl]methyliminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[2-[3-[2-[[(5-bromo-2-hydroxyphenyl)methylideneamino]methyl]phenoxy]-2-hydroxypropoxy]phenyl]methyliminomethyl]phenol
PubChem CID139205120
Molecular FormulaC31H28Br2N2O5
Molecular Weight668.38 g/mol
Exact Mass666.04
IUPAC Name4-bromo-2-[[2-[3-[2-[[(5-bromo-2-hydroxyphenyl)methylideneamino]methyl]phenoxy]-2-hydroxypropoxy]phenyl]methyliminomethyl]phenol
SMILESOc1ccc(Br)cc1/C=N/Cc1ccccc1OCC(O)COc1ccccc1C/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C31H28Br2N2O5/c32-25-9-11-28(37)23(13-25)17-34-15-21-5-1-3-7-30(21)39-19-27(36)20-40-31-8-4-2-6-22(31)16-35-18-24-14-26(33)10-12-29(24)38/h1-14,17-18,27,36-38H,15-16,19-20H2/b34-17+,35-18+
InChIKeyMAWWACCZJMXHAO-JZFGTTBJSA-N
XLogP6.68
TPSA103.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.38
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-aminophenyl)methyliminomethyl]-4-bromophenol
CID 139195391
4-bromo-2-[(2,4-difluorophenyl)methyliminomethyl]phenol
CID 135657334
4-bromo-2-[2-(2-fluorophenyl)ethyliminomethyl]phenol
CID 135758638
4-bromo-2-(furan-2-ylmethyliminomethyl)phenol
CID 871214
4-bromo-2-[[2-hydroxy-2-(2-methylphenyl)ethyl]iminomethyl]phenol
CID 136703873
4-bromo-2-[8-[(5-bromo-2-hydroxyphenyl)methylideneamino]octyliminomethyl]phenol
CID 139081919
1,3-bis[2-(chloromethyl)phenoxy]propan-2-ol
CID 11336770
4-bromo-2-[(4-propoxyphenyl)methyliminomethyl]phenol
CID 135629562
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-hydroxyphenoxy)acetamide
CID 136732387
4-methoxy-2-[(2-methylphenyl)methyliminomethyl]phenol
CID 135757890
2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-bromophenol
CID 135936264
3-[[2-[3-[2-[(2,3-dihydroxyphenyl)methylideneamino]phenoxy]-2-hydroxypropoxy]phenyl]iminomethyl]benzene-1,2-diol
CID 136908456

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-[3-[2-[[(5-bromo-2-hydroxyphenyl)methylideneamino]methyl]phenoxy]-2-hydroxypropoxy]phenyl]methyliminomethyl]phenol?
The IUPAC name of 4-bromo-2-[[2-[3-[2-[[(5-bromo-2-hydroxyphenyl)methylideneamino]methyl]phenoxy]-2-hydroxypropoxy]phenyl]methyliminomethyl]phenol (CID 139205120) is 4-bromo-2-[[2-[3-[2-[[(5-bromo-2-hydroxyphenyl)methylideneamino]methyl]phenoxy]-2-hydroxypropoxy]phenyl]methyliminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[[2-[3-[2-[[(5-bromo-2-hydroxyphenyl)methylideneamino]methyl]phenoxy]-2-hydroxypropoxy]phenyl]methyliminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[[2-[3-[2-[[(5-bromo-2-hydroxyphenyl)methylideneamino]methyl]phenoxy]-2-hydroxypropoxy]phenyl]methyliminomethyl]phenol is Oc1ccc(Br)cc1/C=N/Cc1ccccc1OCC(O)COc1ccccc1C/N=C/c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[[2-[3-[2-[[(5-bromo-2-hydroxyphenyl)methylideneamino]methyl]phenoxy]-2-hydroxypropoxy]phenyl]methyliminomethyl]phenol?
The InChIKey is MAWWACCZJMXHAO-JZFGTTBJSA-N. The full InChI is InChI=1S/C31H28Br2N2O5/c32-25-9-11-28(37)23(13-25)17-34-15-21-5-1-3-7-30(21)39-19-27(36)20-40-31-8-4-2-6-22(31)16-35-18-24-14-26(33)10-12-29(24)38/h1-14,17-18,27,36-38H,15-16,19-20H2/b34-17+,35-18+.
What are the key properties of 4-bromo-2-[[2-[3-[2-[[(5-bromo-2-hydroxyphenyl)methylideneamino]methyl]phenoxy]-2-hydroxypropoxy]phenyl]methyliminomethyl]phenol?
4-bromo-2-[[2-[3-[2-[[(5-bromo-2-hydroxyphenyl)methylideneamino]methyl]phenoxy]-2-hydroxypropoxy]phenyl]methyliminomethyl]phenol has a molecular weight of 668.38 g/mol, XLogP of 6.68, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[2-[3-[2-[[(5-bromo-2-hydroxyphenyl)methylideneamino]methyl]phenoxy]-2-hydroxypropoxy]phenyl]methyliminomethyl]phenol is sourced from PubChem (CID 139205120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).