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

C22H16BrClN2O4 — CID 4091834

IUPAC2-bromo-4-chloro-6-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESCOc1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc(Br)c4O)ccc3o2)cc1OC
InChIInChI=1S/C22H16BrClN2O4/c1-28-19-5-3-12(8-20(19)29-2)22-26-17-10-15(4-6-18(17)30-22)25-11-13-7-14(24)9-16(23)21(13)27/h3-11,27H,1-2H3/b25-11+
InChIKeyDYEZMTANTMVSCA-OPEKNORGSA-N
MW487.74 g/mol
LogP6.38
Rot. Bonds5

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

2-bromo-4-chloro-6-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol (PubChem CID 4091834) has the molecular formula C22H16BrClN2O4 and a molecular weight of 487.74 g/mol. Its IUPAC name is 2-bromo-4-chloro-6-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-bromo-4-chloro-6-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
PubChem CID4091834
Molecular FormulaC22H16BrClN2O4
Molecular Weight487.74 g/mol
Exact Mass486.00
IUPAC Name2-bromo-4-chloro-6-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESCOc1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc(Br)c4O)ccc3o2)cc1OC
InChIInChI=1S/C22H16BrClN2O4/c1-28-19-5-3-12(8-20(19)29-2)22-26-17-10-15(4-6-18(17)30-22)25-11-13-7-14(24)9-16(23)21(13)27/h3-11,27H,1-2H3/b25-11+
InChIKeyDYEZMTANTMVSCA-OPEKNORGSA-N
XLogP6.38
TPSA77.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.74
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1121877
4-chloro-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 1204829
2,4-dichloro-6-[[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3095813
2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 4993128
2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol
CID 2265686
2-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol
CID 4174441
4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 1121865
1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine
CID 4078016
1-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 4193648
2-chloro-N'-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]ethanimidamide
CID 169367271
2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 683653
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-(3-chloro-4-methoxyphenyl)methanimine
CID 3492666

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-6-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The IUPAC name of 2-bromo-4-chloro-6-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol (CID 4091834) is 2-bromo-4-chloro-6-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol.
What is the SMILES notation for 2-bromo-4-chloro-6-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The canonical SMILES for 2-bromo-4-chloro-6-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol is COc1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc(Br)c4O)ccc3o2)cc1OC.
What is the InChIKey of 2-bromo-4-chloro-6-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The InChIKey is DYEZMTANTMVSCA-OPEKNORGSA-N. The full InChI is InChI=1S/C22H16BrClN2O4/c1-28-19-5-3-12(8-20(19)29-2)22-26-17-10-15(4-6-18(17)30-22)25-11-13-7-14(24)9-16(23)21(13)27/h3-11,27H,1-2H3/b25-11+.
What are the key properties of 2-bromo-4-chloro-6-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
2-bromo-4-chloro-6-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol has a molecular weight of 487.74 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-6-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol is sourced from PubChem (CID 4091834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).