2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol

C20H11Br3N2O3 — CID 2265686

IUPAC2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol
SMILESOc1c(Br)cc(/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c(O)c1Br
InChIInChI=1S/C20H11Br3N2O3/c21-12-3-1-2-10(6-12)20-25-15-8-13(4-5-16(15)28-20)24-9-11-7-14(22)19(27)17(23)18(11)26/h1-9,26-27H/b24-9+
InChIKeyICLFERJBNCGGPE-PGGKNCGUSA-N
MW567.03 g/mol
LogP6.94
Rot. Bonds3

About 2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol

2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol (PubChem CID 2265686) has the molecular formula C20H11Br3N2O3 and a molecular weight of 567.03 g/mol. Its IUPAC name is 2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol
PubChem CID2265686
Molecular FormulaC20H11Br3N2O3
Molecular Weight567.03 g/mol
Exact Mass563.83
IUPAC Name2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol
SMILESOc1c(Br)cc(/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c(O)c1Br
InChIInChI=1S/C20H11Br3N2O3/c21-12-3-1-2-10(6-12)20-25-15-8-13(4-5-16(15)28-20)24-9-11-7-14(22)19(27)17(23)18(11)26/h1-9,26-27H/b24-9+
InChIKeyICLFERJBNCGGPE-PGGKNCGUSA-N
XLogP6.94
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.03
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol
CID 4169010
3-(3-bromophenyl)-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 3106128
4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3977904
4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1121877
2-bromo-4-chloro-6-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 4091834
2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 683653
2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol
CID 3503119
4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 1039893
4-bromo-2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3546210
2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 4993128
2-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine
CID 168602329
4-bromo-2-chloro-6-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3106149

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol?
The IUPAC name of 2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol (CID 2265686) is 2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol is Oc1c(Br)cc(/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c(O)c1Br.
What is the InChIKey of 2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol?
The InChIKey is ICLFERJBNCGGPE-PGGKNCGUSA-N. The full InChI is InChI=1S/C20H11Br3N2O3/c21-12-3-1-2-10(6-12)20-25-15-8-13(4-5-16(15)28-20)24-9-11-7-14(22)19(27)17(23)18(11)26/h1-9,26-27H/b24-9+.
What are the key properties of 2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol?
2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol has a molecular weight of 567.03 g/mol, XLogP of 6.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 2265686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).