1-(3,4-dimethylphenyl)-2-[2-methyl-4-(oxan-2-yloxy)naphthalen-1-yl]oxyethanone

C26H28O4 — CID 53376358

IUPAC1-(3,4-dimethylphenyl)-2-[2-methyl-4-(oxan-2-yloxy)naphthalen-1-yl]oxyethanone
SMILESCc1ccc(C(=O)COc2c(C)cc(OC3CCCCO3)c3ccccc23)cc1C
InChIInChI=1S/C26H28O4/c1-17-11-12-20(14-18(17)2)23(27)16-29-26-19(3)15-24(21-8-4-5-9-22(21)26)30-25-10-6-7-13-28-25/h4-5,8-9,11-12,14-15,25H,6-7,10,13,16H2,1-3H3
InChIKeyAZBMUYAUBHCGFP-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.93
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-2-[2-methyl-4-(oxan-2-yloxy)naphthalen-1-yl]oxyethanone

1-(3,4-dimethylphenyl)-2-[2-methyl-4-(oxan-2-yloxy)naphthalen-1-yl]oxyethanone (PubChem CID 53376358) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[2-methyl-4-(oxan-2-yloxy)naphthalen-1-yl]oxyethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[2-methyl-4-(oxan-2-yloxy)naphthalen-1-yl]oxyethanone
PubChem CID53376358
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name1-(3,4-dimethylphenyl)-2-[2-methyl-4-(oxan-2-yloxy)naphthalen-1-yl]oxyethanone
SMILESCc1ccc(C(=O)COc2c(C)cc(OC3CCCCO3)c3ccccc23)cc1C
InChIInChI=1S/C26H28O4/c1-17-11-12-20(14-18(17)2)23(27)16-29-26-19(3)15-24(21-8-4-5-9-22(21)26)30-25-10-6-7-13-28-25/h4-5,8-9,11-12,14-15,25H,6-7,10,13,16H2,1-3H3
InChIKeyAZBMUYAUBHCGFP-UHFFFAOYSA-N
XLogP5.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-2-[2-methyl-4-(oxan-2-yloxy)naphthalen-1-yl]oxyethanone
CID 53376359
1-[3-methyl-4-(oxan-2-yloxy)phenyl]ethanone
CID 58975274
1-naphthalen-2-yl-2-(oxan-2-yloxy)ethanone
CID 10945509
2-[6-formyl-2,3-dimethyl-4-(oxan-2-yloxy)phenoxy]acetic acid
CID 22026145
1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone
CID 121005777
2-(3,4-dimethylphenoxy)oxane
CID 10987441
(2R)-2-[2-[(2R)-oxan-2-yl]oxyphenoxy]oxane
CID 6932695
2-(2,5-dimethylphenoxy)oxane
CID 15305690
[2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate
CID 2418966
2-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2918060
1-[2-bromo-3-[(2R)-oxan-2-yl]oxyphenoxy]propan-2-one
CID 124672649
5-[2-(tert-butylamino)acetyl]-2-(oxan-2-yloxy)benzaldehyde
CID 118480196

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[2-methyl-4-(oxan-2-yloxy)naphthalen-1-yl]oxyethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[2-methyl-4-(oxan-2-yloxy)naphthalen-1-yl]oxyethanone (CID 53376358) is 1-(3,4-dimethylphenyl)-2-[2-methyl-4-(oxan-2-yloxy)naphthalen-1-yl]oxyethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[2-methyl-4-(oxan-2-yloxy)naphthalen-1-yl]oxyethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[2-methyl-4-(oxan-2-yloxy)naphthalen-1-yl]oxyethanone is Cc1ccc(C(=O)COc2c(C)cc(OC3CCCCO3)c3ccccc23)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[2-methyl-4-(oxan-2-yloxy)naphthalen-1-yl]oxyethanone?
The InChIKey is AZBMUYAUBHCGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4/c1-17-11-12-20(14-18(17)2)23(27)16-29-26-19(3)15-24(21-8-4-5-9-22(21)26)30-25-10-6-7-13-28-25/h4-5,8-9,11-12,14-15,25H,6-7,10,13,16H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[2-methyl-4-(oxan-2-yloxy)naphthalen-1-yl]oxyethanone?
1-(3,4-dimethylphenyl)-2-[2-methyl-4-(oxan-2-yloxy)naphthalen-1-yl]oxyethanone has a molecular weight of 404.51 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[2-methyl-4-(oxan-2-yloxy)naphthalen-1-yl]oxyethanone is sourced from PubChem (CID 53376358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).