2-[[3-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid

C28H33NO7 — CID 22493665

IUPAC2-[[3-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
SMILESCOc1ccc(-c2nc(COC3CCCC(OCc4cccc(C)c4C(=O)O)C3)c(C)o2)cc1OC
InChIInChI=1S/C28H33NO7/c1-17-7-5-8-20(26(17)28(30)31)15-34-21-9-6-10-22(14-21)35-16-23-18(2)36-27(29-23)19-11-12-24(32-3)25(13-19)33-4/h5,7-8,11-13,21-22H,6,9-10,14-16H2,1-4H3,(H,30,31)
InChIKeyZADRHBBVHMTTIH-UHFFFAOYSA-N
MW495.57 g/mol
LogP5.72
Rot. Bonds10

About 2-[[3-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid

2-[[3-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid (PubChem CID 22493665) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is 2-[[3-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[[3-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
PubChem CID22493665
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name2-[[3-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
SMILESCOc1ccc(-c2nc(COC3CCCC(OCc4cccc(C)c4C(=O)O)C3)c(C)o2)cc1OC
InChIInChI=1S/C28H33NO7/c1-17-7-5-8-20(26(17)28(30)31)15-34-21-9-6-10-22(14-21)35-16-23-18(2)36-27(29-23)19-11-12-24(32-3)25(13-19)33-4/h5,7-8,11-13,21-22H,6,9-10,14-16H2,1-4H3,(H,30,31)
InChIKeyZADRHBBVHMTTIH-UHFFFAOYSA-N
XLogP5.72
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[3-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid with MolForge

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Related Compounds

2-[[(1R,3S)-3-[[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 59997895
2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
CID 59997883
2-[[(1R,3S)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 59997902
2-[[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 58781016
2-[[3-[[2-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 10099671
2-methyl-6-[[(3S)-3-[[2-(4-methylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
CID 69208124
3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 142676390
2-[[(1R)-3-[[2-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 142936305
2-hydroxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 70809233
ethyl 2-methyl-6-[2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]benzoate
CID 59820046
2-(4-fluorophenyl)-4-[[(1S,3R)-3-[(2-methoxy-5-nitrophenyl)methoxy]cyclohexyl]oxymethyl]-5-methyl-1,3-oxazole
CID 68858990
2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid
CID 59659183

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The IUPAC name of 2-[[3-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid (CID 22493665) is 2-[[3-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid.
What is the SMILES notation for 2-[[3-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The canonical SMILES for 2-[[3-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid is COc1ccc(-c2nc(COC3CCCC(OCc4cccc(C)c4C(=O)O)C3)c(C)o2)cc1OC.
What is the InChIKey of 2-[[3-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
The InChIKey is ZADRHBBVHMTTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO7/c1-17-7-5-8-20(26(17)28(30)31)15-34-21-9-6-10-22(14-21)35-16-23-18(2)36-27(29-23)19-11-12-24(32-3)25(13-19)33-4/h5,7-8,11-13,21-22H,6,9-10,14-16H2,1-4H3,(H,30,31).
What are the key properties of 2-[[3-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid?
2-[[3-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid has a molecular weight of 495.57 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic acid is sourced from PubChem (CID 22493665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).