2-bromo-4-chloro-3,5-dimethyl-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol

C23H18BrClN2O2 — CID 3993194

IUPAC2-bromo-4-chloro-3,5-dimethyl-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
SMILESCc1c(Cl)c(C)c(/C=N/c2ccc(-c3nc4c(C)cccc4o3)cc2)c(O)c1Br
InChIInChI=1S/C23H18BrClN2O2/c1-12-5-4-6-18-21(12)27-23(29-18)15-7-9-16(10-8-15)26-11-17-13(2)20(25)14(3)19(24)22(17)28/h4-11,28H,1-3H3/b26-11+
InChIKeyDJTAVIJKIQWKDE-KBKYJPHKSA-N
MW469.77 g/mol
LogP7.29
Rot. Bonds3

About 2-bromo-4-chloro-3,5-dimethyl-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol

2-bromo-4-chloro-3,5-dimethyl-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol (PubChem CID 3993194) has the molecular formula C23H18BrClN2O2 and a molecular weight of 469.77 g/mol. Its IUPAC name is 2-bromo-4-chloro-3,5-dimethyl-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-bromo-4-chloro-3,5-dimethyl-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
PubChem CID3993194
Molecular FormulaC23H18BrClN2O2
Molecular Weight469.77 g/mol
Exact Mass468.02
IUPAC Name2-bromo-4-chloro-3,5-dimethyl-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
SMILESCc1c(Cl)c(C)c(/C=N/c2ccc(-c3nc4c(C)cccc4o3)cc2)c(O)c1Br
InChIInChI=1S/C23H18BrClN2O2/c1-12-5-4-6-18-21(12)27-23(29-18)15-7-9-16(10-8-15)26-11-17-13(2)20(25)14(3)19(24)22(17)28/h4-11,28H,1-3H3/b26-11+
InChIKeyDJTAVIJKIQWKDE-KBKYJPHKSA-N
XLogP7.29
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.77
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromo-4-chloro-3,5-dimethyl-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The IUPAC name of 2-bromo-4-chloro-3,5-dimethyl-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol (CID 3993194) is 2-bromo-4-chloro-3,5-dimethyl-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol.
What is the SMILES notation for 2-bromo-4-chloro-3,5-dimethyl-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The canonical SMILES for 2-bromo-4-chloro-3,5-dimethyl-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol is Cc1c(Cl)c(C)c(/C=N/c2ccc(-c3nc4c(C)cccc4o3)cc2)c(O)c1Br.
What is the InChIKey of 2-bromo-4-chloro-3,5-dimethyl-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The InChIKey is DJTAVIJKIQWKDE-KBKYJPHKSA-N. The full InChI is InChI=1S/C23H18BrClN2O2/c1-12-5-4-6-18-21(12)27-23(29-18)15-7-9-16(10-8-15)26-11-17-13(2)20(25)14(3)19(24)22(17)28/h4-11,28H,1-3H3/b26-11+.
What are the key properties of 2-bromo-4-chloro-3,5-dimethyl-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
2-bromo-4-chloro-3,5-dimethyl-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol has a molecular weight of 469.77 g/mol, XLogP of 7.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-3,5-dimethyl-6-[[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 3993194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).