ethyl 3-[5-[2-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate

C28H28F3NO5 — CID 57471794

IUPACethyl 3-[5-[2-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate
SMILESCCOC(=O)CCC1=CCCc2c(OCCc3nc(-c4ccc(OC(F)(F)F)cc4)oc3C)cccc21
InChIInChI=1S/C28H28F3NO5/c1-3-34-26(33)15-12-19-6-4-8-23-22(19)7-5-9-25(23)35-17-16-24-18(2)36-27(32-24)20-10-13-21(14-11-20)37-28(29,30)31/h5-7,9-11,13-14H,3-4,8,12,15-17H2,1-2H3
InChIKeyNIPRWSIQZOVDEC-UHFFFAOYSA-N
MW515.53 g/mol
LogP6.84
Rot. Bonds10

About ethyl 3-[5-[2-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate

ethyl 3-[5-[2-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate (PubChem CID 57471794) has the molecular formula C28H28F3NO5 and a molecular weight of 515.53 g/mol. Its IUPAC name is ethyl 3-[5-[2-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[2-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate
PubChem CID57471794
Molecular FormulaC28H28F3NO5
Molecular Weight515.53 g/mol
Exact Mass515.19
IUPAC Nameethyl 3-[5-[2-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate
SMILESCCOC(=O)CCC1=CCCc2c(OCCc3nc(-c4ccc(OC(F)(F)F)cc4)oc3C)cccc21
InChIInChI=1S/C28H28F3NO5/c1-3-34-26(33)15-12-19-6-4-8-23-22(19)7-5-9-25(23)35-17-16-24-18(2)36-27(32-24)20-10-13-21(14-11-20)37-28(29,30)31/h5-7,9-11,13-14H,3-4,8,12,15-17H2,1-2H3
InChIKeyNIPRWSIQZOVDEC-UHFFFAOYSA-N
XLogP6.84
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[5-[2-[2-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate
CID 10367053
ethyl 3-[5-[2-[5-methyl-2-(5-methylpyrazin-2-yl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate
CID 57471799
2-[4-(difluoromethoxy)phenyl]-4-[2-[[5-(3-ethoxybut-3-enyl)-7,8-dihydronaphthalen-1-yl]oxy]ethyl]-5-methyl-1,3-oxazole
CID 142150450
2-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydronaphthalen-1-yl]acetic acid
CID 10110882
N'-amino-3-[5-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanimidamide
CID 154536455
ethyl 3-[5-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate
CID 10275818
ethyl 5-[5-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]pentanoate
CID 10299269
2,2-dimethyl-3-[5-[2-[5-methyl-2-(6-piperidin-1-yl-3-pyridinyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoic acid
CID 58864523
ethyl (E)-3-[3-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate
CID 10837705
ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate
CID 122477403
ethyl 3-[4-[2-[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-ethylphenyl]propanoate
CID 142821085
ethyl 2-methyl-2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]propanoate
CID 11025958

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[2-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate?
The IUPAC name of ethyl 3-[5-[2-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate (CID 57471794) is ethyl 3-[5-[2-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-[2-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate?
The canonical SMILES for ethyl 3-[5-[2-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate is CCOC(=O)CCC1=CCCc2c(OCCc3nc(-c4ccc(OC(F)(F)F)cc4)oc3C)cccc21.
What is the InChIKey of ethyl 3-[5-[2-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate?
The InChIKey is NIPRWSIQZOVDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO5/c1-3-34-26(33)15-12-19-6-4-8-23-22(19)7-5-9-25(23)35-17-16-24-18(2)36-27(32-24)20-10-13-21(14-11-20)37-28(29,30)31/h5-7,9-11,13-14H,3-4,8,12,15-17H2,1-2H3.
What are the key properties of ethyl 3-[5-[2-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate?
ethyl 3-[5-[2-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate has a molecular weight of 515.53 g/mol, XLogP of 6.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[2-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate is sourced from PubChem (CID 57471794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).