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

C25H30N2O5 — CID 92598162

IUPAC4-[[(2R)-2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol
SMILESCOc1cc(CN2CCCCC[C@@H]2c2cc(-c3ccc(OC)c(OC)c3)on2)ccc1O
InChIInChI=1S/C25H30N2O5/c1-29-22-11-9-18(14-25(22)31-3)23-15-19(26-32-23)20-7-5-4-6-12-27(20)16-17-8-10-21(28)24(13-17)30-2/h8-11,13-15,20,28H,4-7,12,16H2,1-3H3/t20-/m1/s1
InChIKeyJLRZKFNKGWEFAF-HXUWFJFHSA-N
MW438.52 g/mol
LogP5.19
Rot. Bonds7

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

4-[[(2R)-2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol (PubChem CID 92598162) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 4-[[(2R)-2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[[(2R)-2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol
PubChem CID92598162
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name4-[[(2R)-2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol
SMILESCOc1cc(CN2CCCCC[C@@H]2c2cc(-c3ccc(OC)c(OC)c3)on2)ccc1O
InChIInChI=1S/C25H30N2O5/c1-29-22-11-9-18(14-25(22)31-3)23-15-19(26-32-23)20-7-5-4-6-12-27(20)16-17-8-10-21(28)24(13-17)30-2/h8-11,13-15,20,28H,4-7,12,16H2,1-3H3/t20-/m1/s1
InChIKeyJLRZKFNKGWEFAF-HXUWFJFHSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol?
The IUPAC name of 4-[[(2R)-2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol (CID 92598162) is 4-[[(2R)-2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[[(2R)-2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol?
The canonical SMILES for 4-[[(2R)-2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol is COc1cc(CN2CCCCC[C@@H]2c2cc(-c3ccc(OC)c(OC)c3)on2)ccc1O.
What is the InChIKey of 4-[[(2R)-2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol?
The InChIKey is JLRZKFNKGWEFAF-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-29-22-11-9-18(14-25(22)31-3)23-15-19(26-32-23)20-7-5-4-6-12-27(20)16-17-8-10-21(28)24(13-17)30-2/h8-11,13-15,20,28H,4-7,12,16H2,1-3H3/t20-/m1/s1.
What are the key properties of 4-[[(2R)-2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol?
4-[[(2R)-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 4-[[(2R)-2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol is sourced from PubChem (CID 92598162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).