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

C22H16Br2N2O3 — CID 135681376

IUPAC2,4-dibromo-5-methyl-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol
SMILESCc1c(Br)c(O)c(Br)c(O)c1/C=N/c1cccc(-c2nc3c(C)cccc3o2)c1
InChIInChI=1S/C22H16Br2N2O3/c1-11-5-3-8-16-19(11)26-22(29-16)13-6-4-7-14(9-13)25-10-15-12(2)17(23)21(28)18(24)20(15)27/h3-10,27-28H,1-2H3/b25-10+
InChIKeyRCLMPFOVQSIOSO-KIBLKLHPSA-N
MW516.19 g/mol
LogP6.80
Rot. Bonds3

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

2,4-dibromo-5-methyl-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol (PubChem CID 135681376) has the molecular formula C22H16Br2N2O3 and a molecular weight of 516.19 g/mol. Its IUPAC name is 2,4-dibromo-5-methyl-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2,4-dibromo-5-methyl-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol
PubChem CID135681376
Molecular FormulaC22H16Br2N2O3
Molecular Weight516.19 g/mol
Exact Mass513.95
IUPAC Name2,4-dibromo-5-methyl-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol
SMILESCc1c(Br)c(O)c(Br)c(O)c1/C=N/c1cccc(-c2nc3c(C)cccc3o2)c1
InChIInChI=1S/C22H16Br2N2O3/c1-11-5-3-8-16-19(11)26-22(29-16)13-6-4-7-14(9-13)25-10-15-12(2)17(23)21(28)18(24)20(15)27/h3-10,27-28H,1-2H3/b25-10+
InChIKeyRCLMPFOVQSIOSO-KIBLKLHPSA-N
XLogP6.80
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.19
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2,4-dibromo-5-methyl-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol?
The IUPAC name of 2,4-dibromo-5-methyl-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol (CID 135681376) is 2,4-dibromo-5-methyl-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 2,4-dibromo-5-methyl-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 2,4-dibromo-5-methyl-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol is Cc1c(Br)c(O)c(Br)c(O)c1/C=N/c1cccc(-c2nc3c(C)cccc3o2)c1.
What is the InChIKey of 2,4-dibromo-5-methyl-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol?
The InChIKey is RCLMPFOVQSIOSO-KIBLKLHPSA-N. The full InChI is InChI=1S/C22H16Br2N2O3/c1-11-5-3-8-16-19(11)26-22(29-16)13-6-4-7-14(9-13)25-10-15-12(2)17(23)21(28)18(24)20(15)27/h3-10,27-28H,1-2H3/b25-10+.
What are the key properties of 2,4-dibromo-5-methyl-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol?
2,4-dibromo-5-methyl-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol has a molecular weight of 516.19 g/mol, XLogP of 6.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-5-methyl-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 135681376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).