methyl 3-[2-methyl-4-[3-[2-(thiophene-2-carbonyl)-4-(trifluoromethoxy)phenoxy]butoxy]phenyl]propanoate

C27H27F3O6S — CID 58753765

IUPACmethyl 3-[2-methyl-4-[3-[2-(thiophene-2-carbonyl)-4-(trifluoromethoxy)phenoxy]butoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCC(C)Oc2ccc(OC(F)(F)F)cc2C(=O)c2cccs2)cc1C
InChIInChI=1S/C27H27F3O6S/c1-17-15-20(8-6-19(17)7-11-25(31)33-3)34-13-12-18(2)35-23-10-9-21(36-27(28,29)30)16-22(23)26(32)24-5-4-14-37-24/h4-6,8-10,14-16,18H,7,11-13H2,1-3H3
InChIKeyNAUHEBJUTVFBPY-UHFFFAOYSA-N
MW536.57 g/mol
LogP6.53
Rot. Bonds12

About methyl 3-[2-methyl-4-[3-[2-(thiophene-2-carbonyl)-4-(trifluoromethoxy)phenoxy]butoxy]phenyl]propanoate

methyl 3-[2-methyl-4-[3-[2-(thiophene-2-carbonyl)-4-(trifluoromethoxy)phenoxy]butoxy]phenyl]propanoate (PubChem CID 58753765) has the molecular formula C27H27F3O6S and a molecular weight of 536.57 g/mol. Its IUPAC name is methyl 3-[2-methyl-4-[3-[2-(thiophene-2-carbonyl)-4-(trifluoromethoxy)phenoxy]butoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-methyl-4-[3-[2-(thiophene-2-carbonyl)-4-(trifluoromethoxy)phenoxy]butoxy]phenyl]propanoate
PubChem CID58753765
Molecular FormulaC27H27F3O6S
Molecular Weight536.57 g/mol
Exact Mass536.15
IUPAC Namemethyl 3-[2-methyl-4-[3-[2-(thiophene-2-carbonyl)-4-(trifluoromethoxy)phenoxy]butoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCC(C)Oc2ccc(OC(F)(F)F)cc2C(=O)c2cccs2)cc1C
InChIInChI=1S/C27H27F3O6S/c1-17-15-20(8-6-19(17)7-11-25(31)33-3)34-13-12-18(2)35-23-10-9-21(36-27(28,29)30)16-22(23)26(32)24-5-4-14-37-24/h4-6,8-10,14-16,18H,7,11-13H2,1-3H3
InChIKeyNAUHEBJUTVFBPY-UHFFFAOYSA-N
XLogP6.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[2-methyl-4-[3-[2-(thiophene-2-carbonyl)-4-(trifluoromethoxy)phenoxy]butoxy]phenyl]propanoate with MolForge

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Related Compounds

3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753678
methyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate
CID 58753955
methyl 3-[4-[4-(4-ethylphenoxy)butan-2-yloxy]-2-methylphenyl]propanoate
CID 143007390
3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753835
methyl 3-[4-[(3S)-3-hydroxypentoxy]-2-methylphenyl]propanoate
CID 58753636
methyl 3-[4-(3-hydroxypentoxy)-2-methylphenyl]propanoate
CID 58753810
3-[4-[(3R)-3-(3-benzoylnaphthalen-2-yl)oxybutoxy]-2-methylphenyl]propanoic acid
CID 58753628
3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid
CID 58753703
methyl 3-(2-methyl-4-propoxyphenyl)propanoate
CID 82553676
[2-hydroxy-5-(trifluoromethoxy)phenyl]-thiophen-2-ylmethanone
CID 58753930
3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 87922701
3-[2-methyl-4-[(3R)-3-quinolin-8-yloxybutoxy]phenyl]propanoic acid
CID 58753891

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methyl-4-[3-[2-(thiophene-2-carbonyl)-4-(trifluoromethoxy)phenoxy]butoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[2-methyl-4-[3-[2-(thiophene-2-carbonyl)-4-(trifluoromethoxy)phenoxy]butoxy]phenyl]propanoate (CID 58753765) is methyl 3-[2-methyl-4-[3-[2-(thiophene-2-carbonyl)-4-(trifluoromethoxy)phenoxy]butoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-methyl-4-[3-[2-(thiophene-2-carbonyl)-4-(trifluoromethoxy)phenoxy]butoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[2-methyl-4-[3-[2-(thiophene-2-carbonyl)-4-(trifluoromethoxy)phenoxy]butoxy]phenyl]propanoate is COC(=O)CCc1ccc(OCCC(C)Oc2ccc(OC(F)(F)F)cc2C(=O)c2cccs2)cc1C.
What is the InChIKey of methyl 3-[2-methyl-4-[3-[2-(thiophene-2-carbonyl)-4-(trifluoromethoxy)phenoxy]butoxy]phenyl]propanoate?
The InChIKey is NAUHEBJUTVFBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3O6S/c1-17-15-20(8-6-19(17)7-11-25(31)33-3)34-13-12-18(2)35-23-10-9-21(36-27(28,29)30)16-22(23)26(32)24-5-4-14-37-24/h4-6,8-10,14-16,18H,7,11-13H2,1-3H3.
What are the key properties of methyl 3-[2-methyl-4-[3-[2-(thiophene-2-carbonyl)-4-(trifluoromethoxy)phenoxy]butoxy]phenyl]propanoate?
methyl 3-[2-methyl-4-[3-[2-(thiophene-2-carbonyl)-4-(trifluoromethoxy)phenoxy]butoxy]phenyl]propanoate has a molecular weight of 536.57 g/mol, XLogP of 6.53, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methyl-4-[3-[2-(thiophene-2-carbonyl)-4-(trifluoromethoxy)phenoxy]butoxy]phenyl]propanoate is sourced from PubChem (CID 58753765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).