methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate

C31H34F3NO4 — CID 67153609

IUPACmethyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C(CCC(F)(F)F)Oc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C31H34F3NO4/c1-30(2,3)25-13-9-21(10-14-25)22-11-15-26(16-12-22)39-27(17-19-31(32,33)34)23-5-7-24(8-6-23)29(37)35-20-18-28(36)38-4/h5-16,27H,17-20H2,1-4H3,(H,35,37)
InChIKeyNMDRLTXPSVMKOI-UHFFFAOYSA-N
MW541.61 g/mol
LogP7.41
Rot. Bonds10

About methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate

methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate (PubChem CID 67153609) has the molecular formula C31H34F3NO4 and a molecular weight of 541.61 g/mol. Its IUPAC name is methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate
PubChem CID67153609
Molecular FormulaC31H34F3NO4
Molecular Weight541.61 g/mol
Exact Mass541.24
IUPAC Namemethyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C(CCC(F)(F)F)Oc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C31H34F3NO4/c1-30(2,3)25-13-9-21(10-14-25)22-11-15-26(16-12-22)39-27(17-19-31(32,33)34)23-5-7-24(8-6-23)29(37)35-20-18-28(36)38-4/h5-16,27H,17-20H2,1-4H3,(H,35,37)
InChIKeyNMDRLTXPSVMKOI-UHFFFAOYSA-N
XLogP7.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.61
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate
CID 67153457
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzoyl]amino]propanoate
CID 67153601
methyl 3-[[4-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate
CID 67153562
3-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 91933867
3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 143156979
methyl 3-[[4-[1-[(6-chloro-3-pyridinyl)oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate
CID 86615985
methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate
CID 67341106
2-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]ethanesulfonic acid
CID 134265393
methyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate
CID 67153519
methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate
CID 67343212
3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
CID 59518128
4-[4,4-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide
CID 141128357

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate (CID 67153609) is methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(C(CCC(F)(F)F)Oc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate?
The InChIKey is NMDRLTXPSVMKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3NO4/c1-30(2,3)25-13-9-21(10-14-25)22-11-15-26(16-12-22)39-27(17-19-31(32,33)34)23-5-7-24(8-6-23)29(37)35-20-18-28(36)38-4/h5-16,27H,17-20H2,1-4H3,(H,35,37).
What are the key properties of methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate?
methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate has a molecular weight of 541.61 g/mol, XLogP of 7.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate is sourced from PubChem (CID 67153609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).