ethyl 2-methyl-2-[2-methyl-4-[3-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoate

C30H32F3NO4 — CID 69346990

IUPACethyl 2-methyl-2-[2-methyl-4-[3-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CCCNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1C
InChIInChI=1S/C30H32F3NO4/c1-5-37-28(36)29(3,4)38-26-16-11-21(18-20(26)2)8-7-17-34-27(35)23-14-12-22(13-15-23)24-9-6-10-25(19-24)30(31,32)33/h6,9-16,18-19H,5,7-8,17H2,1-4H3,(H,34,35)
InChIKeyIFJZJDZUUUIQNP-UHFFFAOYSA-N
MW527.58 g/mol
LogP6.76
Rot. Bonds10

About ethyl 2-methyl-2-[2-methyl-4-[3-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoate

ethyl 2-methyl-2-[2-methyl-4-[3-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoate (PubChem CID 69346990) has the molecular formula C30H32F3NO4 and a molecular weight of 527.58 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-methyl-4-[3-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-methyl-4-[3-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoate
PubChem CID69346990
Molecular FormulaC30H32F3NO4
Molecular Weight527.58 g/mol
Exact Mass527.23
IUPAC Nameethyl 2-methyl-2-[2-methyl-4-[3-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CCCNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1C
InChIInChI=1S/C30H32F3NO4/c1-5-37-28(36)29(3,4)38-26-16-11-21(18-20(26)2)8-7-17-34-27(35)23-14-12-22(13-15-23)24-9-6-10-25(19-24)30(31,32)33/h6,9-16,18-19H,5,7-8,17H2,1-4H3,(H,34,35)
InChIKeyIFJZJDZUUUIQNP-UHFFFAOYSA-N
XLogP6.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]phenoxy]propanoic acid
CID 69346249
ethyl 2-methyl-2-[2-methyl-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]anilino]propyl]phenoxy]propanoate
CID 69347184
2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoic acid
CID 11677717
ethyl 2-methyl-2-[2-methyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]anilino]ethoxy]phenoxy]propanoate
CID 69350939
methyl N-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]carbamate
CID 134800899
N-(2-acetamidoethyl)-4-[3-(trifluoromethyl)phenyl]benzamide
CID 134803671
ethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate
CID 21451956
ethyl 2-methyl-2-[2-methyl-4-[[(4-methylphenyl)methyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]phenoxy]propanoate
CID 58622899
ethyl 2-[4-[[butyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoate
CID 18448411
3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid
CID 69346277
ethyl 2-methyl-2-[3-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]phenoxy]propanoate
CID 67072333
ethyl 2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoate
CID 69141872

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[3-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[3-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoate (CID 69346990) is ethyl 2-methyl-2-[2-methyl-4-[3-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-methyl-4-[3-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[2-methyl-4-[3-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(CCCNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1C.
What is the InChIKey of ethyl 2-methyl-2-[2-methyl-4-[3-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoate?
The InChIKey is IFJZJDZUUUIQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO4/c1-5-37-28(36)29(3,4)38-26-16-11-21(18-20(26)2)8-7-17-34-27(35)23-14-12-22(13-15-23)24-9-6-10-25(19-24)30(31,32)33/h6,9-16,18-19H,5,7-8,17H2,1-4H3,(H,34,35).
What are the key properties of ethyl 2-methyl-2-[2-methyl-4-[3-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoate?
ethyl 2-methyl-2-[2-methyl-4-[3-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoate has a molecular weight of 527.58 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-methyl-4-[3-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoate is sourced from PubChem (CID 69346990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).