5-[[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol

C25H30N2O5 — CID 110219921

IUPAC5-[[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol
SMILESCOc1ccc(CN2CCCCCC2c2cc(-c3ccc(OC)c(OC)c3)on2)cc1O
InChIInChI=1S/C25H30N2O5/c1-29-22-10-8-17(13-21(22)28)16-27-12-6-4-5-7-20(27)19-15-24(32-26-19)18-9-11-23(30-2)25(14-18)31-3/h8-11,13-15,20,28H,4-7,12,16H2,1-3H3
InChIKeyBPWSJGYTLHQKOX-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.19
Rot. Bonds7

About 5-[[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol

5-[[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol (PubChem CID 110219921) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 5-[[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol
PubChem CID110219921
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name5-[[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol
SMILESCOc1ccc(CN2CCCCCC2c2cc(-c3ccc(OC)c(OC)c3)on2)cc1O
InChIInChI=1S/C25H30N2O5/c1-29-22-10-8-17(13-21(22)28)16-27-12-6-4-5-7-20(27)19-15-24(32-26-19)18-9-11-23(30-2)25(14-18)31-3/h8-11,13-15,20,28H,4-7,12,16H2,1-3H3
InChIKeyBPWSJGYTLHQKOX-UHFFFAOYSA-N
XLogP5.19
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol with MolForge

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Related Compounds

4-[[(2R)-2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol
CID 92598162
2-methoxy-5-[[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol
CID 92567238
3-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole
CID 92732537
2-methoxy-5-[(2-methylazepan-1-yl)methyl]phenol
CID 82980366
5-(3,4-dimethoxyphenyl)-3-[(2R)-1-propan-2-ylsulfonylazepan-2-yl]-1,2-oxazole
CID 51591385
2-methoxy-5-[[2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
CID 53009641
5-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl]-2-methoxyphenol
CID 50809373
2-[[2-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-5-methoxyphenol
CID 110219940
2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone
CID 110219894
2-(3,4-dimethoxyphenyl)-1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]ethanone
CID 110219831
2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 16879258
4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-2-yl]-N-methylpyrimidin-2-amine
CID 127244806

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol?
The IUPAC name of 5-[[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol (CID 110219921) is 5-[[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol.
What is the SMILES notation for 5-[[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol?
The canonical SMILES for 5-[[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol is COc1ccc(CN2CCCCCC2c2cc(-c3ccc(OC)c(OC)c3)on2)cc1O.
What is the InChIKey of 5-[[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol?
The InChIKey is BPWSJGYTLHQKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-29-22-10-8-17(13-21(22)28)16-27-12-6-4-5-7-20(27)19-15-24(32-26-19)18-9-11-23(30-2)25(14-18)31-3/h8-11,13-15,20,28H,4-7,12,16H2,1-3H3.
What are the key properties of 5-[[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol?
5-[[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol has a molecular weight of 438.52 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol is sourced from PubChem (CID 110219921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).