3,4-dibromo-6-ethoxy-2-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol

C23H18Br2N2O3 — CID 3097141

IUPAC3,4-dibromo-6-ethoxy-2-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESCCOc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccc(C)cc4)nc3c2)c1O
InChIInChI=1S/C23H18Br2N2O3/c1-3-29-20-11-17(24)21(25)16(22(20)28)12-26-15-8-9-19-18(10-15)27-23(30-19)14-6-4-13(2)5-7-14/h4-12,28H,3H2,1-2H3/b26-12+
InChIKeyCHNGAIJQEPNVTJ-RPPGKUMJSA-N
MW530.22 g/mol
LogP7.18
Rot. Bonds5

About 3,4-dibromo-6-ethoxy-2-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol

3,4-dibromo-6-ethoxy-2-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol (PubChem CID 3097141) has the molecular formula C23H18Br2N2O3 and a molecular weight of 530.22 g/mol. Its IUPAC name is 3,4-dibromo-6-ethoxy-2-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol.

Molecular Properties

Compound Name3,4-dibromo-6-ethoxy-2-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
PubChem CID3097141
Molecular FormulaC23H18Br2N2O3
Molecular Weight530.22 g/mol
Exact Mass527.97
IUPAC Name3,4-dibromo-6-ethoxy-2-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESCCOc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccc(C)cc4)nc3c2)c1O
InChIInChI=1S/C23H18Br2N2O3/c1-3-29-20-11-17(24)21(25)16(22(20)28)12-26-15-8-9-19-18(10-15)27-23(30-19)14-6-4-13(2)5-7-14/h4-12,28H,3H2,1-2H3/b26-12+
InChIKeyCHNGAIJQEPNVTJ-RPPGKUMJSA-N
XLogP7.18
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.22
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,4-dibromo-6-ethoxy-2-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dibromo-2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-ethoxyphenol
CID 137157524
3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5222286
3,4-dibromo-2-[(3,5-dibromo-4-hydroxyphenyl)iminomethyl]-6-ethoxyphenol
CID 4630823
2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol
CID 3503119
2-ethoxy-6-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 1048656
3,4-dibromo-6-ethoxy-2-[(2-hydroxy-5-methylphenyl)iminomethyl]phenol
CID 5024698
3,4-dibromo-2-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-methoxyphenol
CID 4588794
1-(6-bromo-1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 4606666
4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 1121865
2-ethoxy-6-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-nitrophenol
CID 135840612
1-(4-ethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)methanimine
CID 835095
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 3,4-dibromo-6-ethoxy-2-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The IUPAC name of 3,4-dibromo-6-ethoxy-2-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol (CID 3097141) is 3,4-dibromo-6-ethoxy-2-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol.
What is the SMILES notation for 3,4-dibromo-6-ethoxy-2-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The canonical SMILES for 3,4-dibromo-6-ethoxy-2-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol is CCOc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccc(C)cc4)nc3c2)c1O.
What is the InChIKey of 3,4-dibromo-6-ethoxy-2-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The InChIKey is CHNGAIJQEPNVTJ-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H18Br2N2O3/c1-3-29-20-11-17(24)21(25)16(22(20)28)12-26-15-8-9-19-18(10-15)27-23(30-19)14-6-4-13(2)5-7-14/h4-12,28H,3H2,1-2H3/b26-12+.
What are the key properties of 3,4-dibromo-6-ethoxy-2-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
3,4-dibromo-6-ethoxy-2-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol has a molecular weight of 530.22 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-6-ethoxy-2-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol is sourced from PubChem (CID 3097141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).