ethyl 2-[4-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]-2-methylphenoxy]-2-methylpropanoate

C27H31F3O5 — CID 69458460

IUPACethyl 2-[4-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(OCC(C)(C)CC#Cc2ccc(OC(F)(F)F)cc2)cc1C
InChIInChI=1S/C27H31F3O5/c1-7-32-24(31)26(5,6)35-23-15-14-22(17-19(23)2)33-18-25(3,4)16-8-9-20-10-12-21(13-11-20)34-27(28,29)30/h10-15,17H,7,16,18H2,1-6H3
InChIKeyZGPAYGKUSLGUBB-UHFFFAOYSA-N
MW492.53 g/mol
LogP6.46
Rot. Bonds9

About ethyl 2-[4-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]-2-methylphenoxy]-2-methylpropanoate

ethyl 2-[4-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]-2-methylphenoxy]-2-methylpropanoate (PubChem CID 69458460) has the molecular formula C27H31F3O5 and a molecular weight of 492.53 g/mol. Its IUPAC name is ethyl 2-[4-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]-2-methylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]-2-methylphenoxy]-2-methylpropanoate
PubChem CID69458460
Molecular FormulaC27H31F3O5
Molecular Weight492.53 g/mol
Exact Mass492.21
IUPAC Nameethyl 2-[4-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]-2-methylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(OCC(C)(C)CC#Cc2ccc(OC(F)(F)F)cc2)cc1C
InChIInChI=1S/C27H31F3O5/c1-7-32-24(31)26(5,6)35-23-15-14-22(17-19(23)2)33-18-25(3,4)16-8-9-20-10-12-21(13-11-20)34-27(28,29)30/h10-15,17H,7,16,18H2,1-6H3
InChIKeyZGPAYGKUSLGUBB-UHFFFAOYSA-N
XLogP6.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]-2-methylphenoxy]-2-methylpropanoate with MolForge

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Related Compounds

2-methyl-2-[2-methyl-4-[4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]phenoxy]propanoic acid
CID 11618671
ethyl 2-[6-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]indol-1-yl]acetate
CID 68822721
2-methyl-2-[2-methyl-4-[[1-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynyl]cyclobutyl]methoxy]phenoxy]propanoic acid
CID 11598103
ethyl 2-methyl-2-(2-methyl-4-methylsulfanylphenoxy)propanoate
CID 71192492
ethyl 2-methyl-2-[4-[[methyl-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoyl]amino]methyl]phenoxy]propanoate
CID 69459754
ethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate
CID 21494895
2-[4-[1-cyclobutyl-4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 69457871
ethyl 2-[4-[[2-(cyclopropylmethyl)-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-3-pyridinyl]methoxy]-2-methylphenoxy]-2-methylpropanoate
CID 86597823
ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate
CID 21494890
ethyl 2-[4-(3-cyano-4-nitrophenoxy)-2-methylphenoxy]-2-methylpropanoate
CID 69115302
ethyl 2-(4-formyl-2-methylphenoxy)-2-methylpropanoate
CID 18448413
ethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-(4-phenylanilino)ethoxy]phenoxy]propanoate
CID 69346987

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]-2-methylphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]-2-methylphenoxy]-2-methylpropanoate (CID 69458460) is ethyl 2-[4-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]-2-methylphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]-2-methylphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]-2-methylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(OCC(C)(C)CC#Cc2ccc(OC(F)(F)F)cc2)cc1C.
What is the InChIKey of ethyl 2-[4-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]-2-methylphenoxy]-2-methylpropanoate?
The InChIKey is ZGPAYGKUSLGUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3O5/c1-7-32-24(31)26(5,6)35-23-15-14-22(17-19(23)2)33-18-25(3,4)16-8-9-20-10-12-21(13-11-20)34-27(28,29)30/h10-15,17H,7,16,18H2,1-6H3.
What are the key properties of ethyl 2-[4-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]-2-methylphenoxy]-2-methylpropanoate?
ethyl 2-[4-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]-2-methylphenoxy]-2-methylpropanoate has a molecular weight of 492.53 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]-2-methylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 69458460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).