1-(3-bromo-4-methoxyphenyl)-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine

C21H13BrClFN2O2 — CID 3451539

IUPAC1-(3-bromo-4-methoxyphenyl)-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine
SMILESCOc1ccc(/C=N/c2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc1Br
InChIInChI=1S/C21H13BrClFN2O2/c1-27-19-6-2-12(8-16(19)22)11-25-14-4-7-20-18(10-14)26-21(28-20)15-5-3-13(24)9-17(15)23/h2-11H,1H3/b25-11+
InChIKeyWNHSPBSYRFATHW-OPEKNORGSA-N
MW459.70 g/mol
LogP6.81
Rot. Bonds4

About 1-(3-bromo-4-methoxyphenyl)-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine

1-(3-bromo-4-methoxyphenyl)-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine (PubChem CID 3451539) has the molecular formula C21H13BrClFN2O2 and a molecular weight of 459.70 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine
PubChem CID3451539
Molecular FormulaC21H13BrClFN2O2
Molecular Weight459.70 g/mol
Exact Mass457.98
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine
SMILESCOc1ccc(/C=N/c2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc1Br
InChIInChI=1S/C21H13BrClFN2O2/c1-27-19-6-2-12(8-16(19)22)11-25-14-4-7-20-18(10-14)26-21(28-20)15-5-3-13(24)9-17(15)23/h2-11H,1H3/b25-11+
InChIKeyWNHSPBSYRFATHW-OPEKNORGSA-N
XLogP6.81
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.70
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-4-methoxyphenyl)-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine 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

1-(3,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3978136
1-anthracen-9-yl-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine
CID 4626074
4-chloro-2-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3346882
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
CID 135810564
1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 4193648
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(3-chloro-4-methoxyphenyl)methanimine
CID 3492666
1-(4-chloro-3-nitrophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3998271
2-bromo-4-chloro-6-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 4091834
[4-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 3427857
3,4-dibromo-2-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-methoxyphenol
CID 4588794
2-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
CID 4183148
4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
CID 1085266

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine (CID 3451539) is 1-(3-bromo-4-methoxyphenyl)-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine is COc1ccc(/C=N/c2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine?
The InChIKey is WNHSPBSYRFATHW-OPEKNORGSA-N. The full InChI is InChI=1S/C21H13BrClFN2O2/c1-27-19-6-2-12(8-16(19)22)11-25-14-4-7-20-18(10-14)26-21(28-20)15-5-3-13(24)9-17(15)23/h2-11H,1H3/b25-11+.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine?
1-(3-bromo-4-methoxyphenyl)-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine has a molecular weight of 459.70 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]methanimine is sourced from PubChem (CID 3451539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).