ethyl 2-methyl-2-[4-[[methyl-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoyl]amino]methyl]phenoxy]propanoate

C26H28F3NO5 — CID 69459754

IUPACethyl 2-methyl-2-[4-[[methyl-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoyl]amino]methyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CN(C)C(=O)CCC#Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H28F3NO5/c1-5-33-24(32)25(2,3)34-21-16-12-20(13-17-21)18-30(4)23(31)9-7-6-8-19-10-14-22(15-11-19)35-26(27,28)29/h10-17H,5,7,9,18H2,1-4H3
InChIKeySPBHKACAUUNWDY-UHFFFAOYSA-N
MW491.51 g/mol
LogP5.10
Rot. Bonds9

About ethyl 2-methyl-2-[4-[[methyl-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoyl]amino]methyl]phenoxy]propanoate

ethyl 2-methyl-2-[4-[[methyl-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoyl]amino]methyl]phenoxy]propanoate (PubChem CID 69459754) has the molecular formula C26H28F3NO5 and a molecular weight of 491.51 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-[[methyl-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoyl]amino]methyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-[[methyl-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoyl]amino]methyl]phenoxy]propanoate
PubChem CID69459754
Molecular FormulaC26H28F3NO5
Molecular Weight491.51 g/mol
Exact Mass491.19
IUPAC Nameethyl 2-methyl-2-[4-[[methyl-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoyl]amino]methyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CN(C)C(=O)CCC#Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H28F3NO5/c1-5-33-24(32)25(2,3)34-21-16-12-20(13-17-21)18-30(4)23(31)9-7-6-8-19-10-14-22(15-11-19)35-26(27,28)29/h10-17H,5,7,9,18H2,1-4H3
InChIKeySPBHKACAUUNWDY-UHFFFAOYSA-N
XLogP5.10
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate
CID 21494895
N-methyl-N',N'-dipropyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanediamide
CID 56540605
ethyl 2-[4-[2,2-dimethyl-5-[4-(trifluoromethoxy)phenyl]pent-4-ynoxy]-2-methylphenoxy]-2-methylpropanoate
CID 69458460
ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate
CID 21494890
ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate
CID 159171684
3-(2-aminophenyl)-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 120608876
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol
CID 69465122
ethyl 2-[4-(2-amino-2-oxoethyl)phenoxy]-2-methylpropanoate
CID 156541205
3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 56540431
ethyl 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate
CID 10164953
ethyl 2-[4-[2-[(5-formyl-2-pyridinyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoate
CID 59643273

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-[[methyl-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoyl]amino]methyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[4-[[methyl-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoyl]amino]methyl]phenoxy]propanoate (CID 69459754) is ethyl 2-methyl-2-[4-[[methyl-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoyl]amino]methyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-[[methyl-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoyl]amino]methyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-[[methyl-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoyl]amino]methyl]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(CN(C)C(=O)CCC#Cc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 2-methyl-2-[4-[[methyl-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoyl]amino]methyl]phenoxy]propanoate?
The InChIKey is SPBHKACAUUNWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO5/c1-5-33-24(32)25(2,3)34-21-16-12-20(13-17-21)18-30(4)23(31)9-7-6-8-19-10-14-22(15-11-19)35-26(27,28)29/h10-17H,5,7,9,18H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-[4-[[methyl-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoyl]amino]methyl]phenoxy]propanoate?
ethyl 2-methyl-2-[4-[[methyl-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoyl]amino]methyl]phenoxy]propanoate has a molecular weight of 491.51 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-[[methyl-[5-[4-(trifluoromethoxy)phenyl]pent-4-ynoyl]amino]methyl]phenoxy]propanoate is sourced from PubChem (CID 69459754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).