4-bromo-2-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol

C23H19BrN2O2 — CID 135633836

IUPAC4-bromo-2-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol
SMILESCC(C)c1ccc(-c2nc3ccc(/N=C/c4cc(Br)ccc4O)cc3o2)cc1
InChIInChI=1S/C23H19BrN2O2/c1-14(2)15-3-5-16(6-4-15)23-26-20-9-8-19(12-22(20)28-23)25-13-17-11-18(24)7-10-21(17)27/h3-14,27H,1-2H3/b25-13+
InChIKeyZGPBEJZBICURJZ-DHRITJCHSA-N
MW435.32 g/mol
LogP6.84
Rot. Bonds4

About 4-bromo-2-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol

4-bromo-2-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol (PubChem CID 135633836) has the molecular formula C23H19BrN2O2 and a molecular weight of 435.32 g/mol. Its IUPAC name is 4-bromo-2-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol
PubChem CID135633836
Molecular FormulaC23H19BrN2O2
Molecular Weight435.32 g/mol
Exact Mass434.06
IUPAC Name4-bromo-2-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol
SMILESCC(C)c1ccc(-c2nc3ccc(/N=C/c4cc(Br)ccc4O)cc3o2)cc1
InChIInChI=1S/C23H19BrN2O2/c1-14(2)15-3-5-16(6-4-15)23-26-20-9-8-19(12-22(20)28-23)25-13-17-11-18(24)7-10-21(17)27/h3-14,27H,1-2H3/b25-13+
InChIKeyZGPBEJZBICURJZ-DHRITJCHSA-N
XLogP6.84
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1125948
4-bromo-2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3546210
4-bromo-2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-methylphenol
CID 135938356
4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3977904
2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-4-bromophenol
CID 135610237
2-[[4-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-bromo-6-iodophenol
CID 4160416
3-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-hydroxybenzoic acid
CID 135700349
4-[(4-chlorophenyl)diazenyl]-2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 5146852
4-bromo-2-chloro-6-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3106149
4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1121877

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol (CID 135633836) is 4-bromo-2-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol is CC(C)c1ccc(-c2nc3ccc(/N=C/c4cc(Br)ccc4O)cc3o2)cc1.
What is the InChIKey of 4-bromo-2-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol?
The InChIKey is ZGPBEJZBICURJZ-DHRITJCHSA-N. The full InChI is InChI=1S/C23H19BrN2O2/c1-14(2)15-3-5-16(6-4-15)23-26-20-9-8-19(12-22(20)28-23)25-13-17-11-18(24)7-10-21(17)27/h3-14,27H,1-2H3/b25-13+.
What are the key properties of 4-bromo-2-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol?
4-bromo-2-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol has a molecular weight of 435.32 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol is sourced from PubChem (CID 135633836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).