2-[[4-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-bromo-6-iodophenol

C20H12BrIN2O2 — CID 4160416

IUPAC2-[[4-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-bromo-6-iodophenol
SMILESOc1c(I)cc(Br)cc1/C=N/c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C20H12BrIN2O2/c21-14-9-13(19(25)16(22)10-14)11-23-15-7-5-12(6-8-15)20-24-17-3-1-2-4-18(17)26-20/h1-11,25H/b23-11+
InChIKeyDDQRVBZTSKWWTD-FOKLQQMPSA-N
MW519.14 g/mol
LogP6.32
Rot. Bonds3

About 2-[[4-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-bromo-6-iodophenol

2-[[4-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-bromo-6-iodophenol (PubChem CID 4160416) has the molecular formula C20H12BrIN2O2 and a molecular weight of 519.14 g/mol. Its IUPAC name is 2-[[4-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-bromo-6-iodophenol.

Molecular Properties

Compound Name2-[[4-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-bromo-6-iodophenol
PubChem CID4160416
Molecular FormulaC20H12BrIN2O2
Molecular Weight519.14 g/mol
Exact Mass517.91
IUPAC Name2-[[4-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-bromo-6-iodophenol
SMILESOc1c(I)cc(Br)cc1/C=N/c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C20H12BrIN2O2/c21-14-9-13(19(25)16(22)10-14)11-23-15-7-5-12(6-8-15)20-24-17-3-1-2-4-18(17)26-20/h1-11,25H/b23-11+
InChIKeyDDQRVBZTSKWWTD-FOKLQQMPSA-N
XLogP6.32
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.14
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-iodo-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5218067
4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3977904
2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4,6-diiodophenol
CID 3096685
2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol
CID 4169010
4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 1121865
4-bromo-2-chloro-6-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]iminomethyl]phenol
CID 135939538
4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 1039893
4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1121877
4-bromo-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol
CID 3502614
2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol
CID 3503119
4-bromo-2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-methylphenol
CID 135938356
2-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]iminomethyl]-4,6-dibromophenol
CID 3923532

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-bromo-6-iodophenol?
The IUPAC name of 2-[[4-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-bromo-6-iodophenol (CID 4160416) is 2-[[4-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-bromo-6-iodophenol.
What is the SMILES notation for 2-[[4-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-bromo-6-iodophenol?
The canonical SMILES for 2-[[4-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-bromo-6-iodophenol is Oc1c(I)cc(Br)cc1/C=N/c1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of 2-[[4-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-bromo-6-iodophenol?
The InChIKey is DDQRVBZTSKWWTD-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H12BrIN2O2/c21-14-9-13(19(25)16(22)10-14)11-23-15-7-5-12(6-8-15)20-24-17-3-1-2-4-18(17)26-20/h1-11,25H/b23-11+.
What are the key properties of 2-[[4-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-bromo-6-iodophenol?
2-[[4-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-bromo-6-iodophenol has a molecular weight of 519.14 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-bromo-6-iodophenol is sourced from PubChem (CID 4160416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).