2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone

C25H28N2O4 — CID 110219894

IUPAC2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCCCC2c2cc(-c3ccc(OC)cc3)on2)cc1
InChIInChI=1S/C25H28N2O4/c1-29-20-11-7-18(8-12-20)16-25(28)27-15-5-3-4-6-23(27)22-17-24(31-26-22)19-9-13-21(30-2)14-10-19/h7-14,17,23H,3-6,15-16H2,1-2H3
InChIKeySJMXUVFUPIPDMS-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.05
Rot. Bonds6

About 2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone

2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone (PubChem CID 110219894) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone
PubChem CID110219894
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCCCC2c2cc(-c3ccc(OC)cc3)on2)cc1
InChIInChI=1S/C25H28N2O4/c1-29-20-11-7-18(8-12-20)16-25(28)27-15-5-3-4-6-23(27)22-17-24(31-26-22)19-9-13-21(30-2)14-10-19/h7-14,17,23H,3-6,15-16H2,1-2H3
InChIKeySJMXUVFUPIPDMS-UHFFFAOYSA-N
XLogP5.05
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 46952877
2-(3,4-dimethoxyphenyl)-1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]ethanone
CID 110219831
2-(4-methoxyphenyl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 176781017
1-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 75527839
2-(4-methoxyphenyl)-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 125128716
2-(4-methoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 56825079
2-(4-methoxyphenyl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95569574
1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 94149813
2-(4-methoxyphenyl)-1-[(2R)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95838301
5-[[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol
CID 110219921
2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone
CID 97346073
2-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 94002536

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone (CID 110219894) is 2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone is COc1ccc(CC(=O)N2CCCCCC2c2cc(-c3ccc(OC)cc3)on2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone?
The InChIKey is SJMXUVFUPIPDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-29-20-11-7-18(8-12-20)16-25(28)27-15-5-3-4-6-23(27)22-17-24(31-26-22)19-9-13-21(30-2)14-10-19/h7-14,17,23H,3-6,15-16H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone?
2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone has a molecular weight of 420.51 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone is sourced from PubChem (CID 110219894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).