ethyl 4-methyl-2-[3-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]pentanoate

C23H24F6O3 — CID 58150556

IUPACethyl 4-methyl-2-[3-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
SMILESCCOC(=O)C(CC(C)C)c1ccc(-c2ccc(C(F)(F)F)cc2)c(OCC(F)(F)F)c1
InChIInChI=1S/C23H24F6O3/c1-4-31-21(30)19(11-14(2)3)16-7-10-18(20(12-16)32-13-22(24,25)26)15-5-8-17(9-6-15)23(27,28)29/h5-10,12,14,19H,4,11,13H2,1-3H3
InChIKeyKEMHGZCYYHHPGL-UHFFFAOYSA-N
MW462.43 g/mol
LogP7.01
Rot. Bonds8

About ethyl 4-methyl-2-[3-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]pentanoate

ethyl 4-methyl-2-[3-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]pentanoate (PubChem CID 58150556) has the molecular formula C23H24F6O3 and a molecular weight of 462.43 g/mol. Its IUPAC name is ethyl 4-methyl-2-[3-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[3-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
PubChem CID58150556
Molecular FormulaC23H24F6O3
Molecular Weight462.43 g/mol
Exact Mass462.16
IUPAC Nameethyl 4-methyl-2-[3-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
SMILESCCOC(=O)C(CC(C)C)c1ccc(-c2ccc(C(F)(F)F)cc2)c(OCC(F)(F)F)c1
InChIInChI=1S/C23H24F6O3/c1-4-31-21(30)19(11-14(2)3)16-7-10-18(20(12-16)32-13-22(24,25)26)15-5-8-17(9-6-15)23(27,28)29/h5-10,12,14,19H,4,11,13H2,1-3H3
InChIKeyKEMHGZCYYHHPGL-UHFFFAOYSA-N
XLogP7.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.43
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-methyl-2-[3-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]pentanoate with MolForge

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Related Compounds

ethyl 2-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoate;ethyl 4-methyl-2-[4-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate;(4-methylphenyl)boronic acid
CID 162018547
ethyl 2-[3-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate
CID 58150542
ethyl 2-[3-isocyano-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
CID 87552934
ethyl 2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
CID 88589740
2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid
CID 66940365
(2S)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 87554302
ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate;ethyl 2-[3-(cyclopropylmethoxy)-4-(4-methylsulfanylphenyl)phenyl]-4-methylpentanoate
CID 158833893
ethyl 2-(3,4-dichlorophenyl)-4-methylpentanoate
CID 46220930
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664
(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 52939724
3-cyclopropyl-2-[4-(3,4-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
CID 66940838
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[3-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
The IUPAC name of ethyl 4-methyl-2-[3-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]pentanoate (CID 58150556) is ethyl 4-methyl-2-[3-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]pentanoate.
What is the SMILES notation for ethyl 4-methyl-2-[3-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
The canonical SMILES for ethyl 4-methyl-2-[3-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]pentanoate is CCOC(=O)C(CC(C)C)c1ccc(-c2ccc(C(F)(F)F)cc2)c(OCC(F)(F)F)c1.
What is the InChIKey of ethyl 4-methyl-2-[3-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
The InChIKey is KEMHGZCYYHHPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6O3/c1-4-31-21(30)19(11-14(2)3)16-7-10-18(20(12-16)32-13-22(24,25)26)15-5-8-17(9-6-15)23(27,28)29/h5-10,12,14,19H,4,11,13H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-[3-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
ethyl 4-methyl-2-[3-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]pentanoate has a molecular weight of 462.43 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[3-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]pentanoate is sourced from PubChem (CID 58150556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).