[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate

C25H27NO5 — CID 42978887

IUPAC[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
SMILESCc1ccc(C(=O)C(C)OC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)cc1C
InChIInChI=1S/C25H27NO5/c1-15-6-9-21(12-16(15)2)25(28)19(5)30-24(27)13-20-7-10-22(11-8-20)29-14-23-17(3)26-31-18(23)4/h6-12,19H,13-14H2,1-5H3
InChIKeySJZSQYAIKOWDQZ-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.84
Rot. Bonds8

About [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate

[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate (PubChem CID 42978887) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
PubChem CID42978887
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
SMILESCc1ccc(C(=O)C(C)OC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)cc1C
InChIInChI=1S/C25H27NO5/c1-15-6-9-21(12-16(15)2)25(28)19(5)30-24(27)13-20-7-10-22(11-8-20)29-14-23-17(3)26-31-18(23)4/h6-12,19H,13-14H2,1-5H3
InChIKeySJZSQYAIKOWDQZ-UHFFFAOYSA-N
XLogP4.84
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate with MolForge

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Related Compounds

[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 7771032
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 26010113
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 46623373
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 46647063
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 11901571
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 4876597
[(1R)-1-(2-chlorophenyl)ethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 7399133
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate
CID 51874762
(2-amino-2-oxoethyl) 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 7771114
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549665
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 7399034
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 42977671

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?
The IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate (CID 42978887) is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate.
What is the SMILES notation for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?
The canonical SMILES for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate is Cc1ccc(C(=O)C(C)OC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)cc1C.
What is the InChIKey of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?
The InChIKey is SJZSQYAIKOWDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-15-6-9-21(12-16(15)2)25(28)19(5)30-24(27)13-20-7-10-22(11-8-20)29-14-23-17(3)26-31-18(23)4/h6-12,19H,13-14H2,1-5H3.
What are the key properties of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate has a molecular weight of 421.49 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate is sourced from PubChem (CID 42978887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).