3-bromo-6-methoxy-2-[6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazol-2-yl]phenol

C23H20BrNO6 — CID 135921995

IUPAC3-bromo-6-methoxy-2-[6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazol-2-yl]phenol
SMILESCOc1ccc(Br)c(-c2nc3ccc(-c4ccc(OC)c(OC)c4OC)cc3o2)c1O
InChIInChI=1S/C23H20BrNO6/c1-27-16-10-7-14(24)19(20(16)26)23-25-15-8-5-12(11-18(15)31-23)13-6-9-17(28-2)22(30-4)21(13)29-3/h5-11,26H,1-4H3
InChIKeyIQLZRSJXEPZROA-UHFFFAOYSA-N
MW486.32 g/mol
LogP5.66
Rot. Bonds6

About 3-bromo-6-methoxy-2-[6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazol-2-yl]phenol

3-bromo-6-methoxy-2-[6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazol-2-yl]phenol (PubChem CID 135921995) has the molecular formula C23H20BrNO6 and a molecular weight of 486.32 g/mol. Its IUPAC name is 3-bromo-6-methoxy-2-[6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazol-2-yl]phenol.

Molecular Properties

Compound Name3-bromo-6-methoxy-2-[6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazol-2-yl]phenol
PubChem CID135921995
Molecular FormulaC23H20BrNO6
Molecular Weight486.32 g/mol
Exact Mass485.05
IUPAC Name3-bromo-6-methoxy-2-[6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazol-2-yl]phenol
SMILESCOc1ccc(Br)c(-c2nc3ccc(-c4ccc(OC)c(OC)c4OC)cc3o2)c1O
InChIInChI=1S/C23H20BrNO6/c1-27-16-10-7-14(24)19(20(16)26)23-25-15-8-5-12(11-18(15)31-23)13-6-9-17(28-2)22(30-4)21(13)29-3/h5-11,26H,1-4H3
InChIKeyIQLZRSJXEPZROA-UHFFFAOYSA-N
XLogP5.66
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.32
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole
CID 46088966
6-[4-(trifluoromethyl)phenyl]-2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole
CID 46085735
2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-amine
CID 54910238
2-(3,4-dimethoxyphenyl)-6-fluoro-1,3-benzoxazole
CID 25034610
[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]methanol
CID 82357784
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-yl]-2,2,2-trifluoroacetamide
CID 91676785
[2,6-dimethoxy-4-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenyl] acetate
CID 46089045
2-bromo-4-chloro-6-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 4091834
3-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-dimethoxyphenol
CID 53362757
2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-4-bromophenol
CID 135610237
5-(6-fluoro-1,3-benzoxazol-2-yl)-2-methoxyaniline
CID 63744297
6-(2-fluorophenyl)-2-(4-methoxyphenyl)-1,3-benzoxazole
CID 23025909

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methoxy-2-[6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazol-2-yl]phenol?
The IUPAC name of 3-bromo-6-methoxy-2-[6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazol-2-yl]phenol (CID 135921995) is 3-bromo-6-methoxy-2-[6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazol-2-yl]phenol.
What is the SMILES notation for 3-bromo-6-methoxy-2-[6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazol-2-yl]phenol?
The canonical SMILES for 3-bromo-6-methoxy-2-[6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazol-2-yl]phenol is COc1ccc(Br)c(-c2nc3ccc(-c4ccc(OC)c(OC)c4OC)cc3o2)c1O.
What is the InChIKey of 3-bromo-6-methoxy-2-[6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazol-2-yl]phenol?
The InChIKey is IQLZRSJXEPZROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO6/c1-27-16-10-7-14(24)19(20(16)26)23-25-15-8-5-12(11-18(15)31-23)13-6-9-17(28-2)22(30-4)21(13)29-3/h5-11,26H,1-4H3.
What are the key properties of 3-bromo-6-methoxy-2-[6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazol-2-yl]phenol?
3-bromo-6-methoxy-2-[6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazol-2-yl]phenol has a molecular weight of 486.32 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methoxy-2-[6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazol-2-yl]phenol is sourced from PubChem (CID 135921995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).