ethyl 2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate

C23H25F4IO3 — CID 88589740

IUPACethyl 2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)c1cc(I)c(-c2ccc(C(F)(F)F)cc2)c(OCCF)c1
InChIInChI=1S/C23H25F4IO3/c1-4-30-22(29)18(11-14(2)3)16-12-19(28)21(20(13-16)31-10-9-24)15-5-7-17(8-6-15)23(25,26)27/h5-8,12-14,18H,4,9-11H2,1-3H3
InChIKeyHCLIYZWTKHWVLA-UHFFFAOYSA-N
MW552.35 g/mol
LogP7.02
Rot. Bonds9

About ethyl 2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate

ethyl 2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate (PubChem CID 88589740) has the molecular formula C23H25F4IO3 and a molecular weight of 552.35 g/mol. Its IUPAC name is ethyl 2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
PubChem CID88589740
Molecular FormulaC23H25F4IO3
Molecular Weight552.35 g/mol
Exact Mass552.08
IUPAC Nameethyl 2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)c1cc(I)c(-c2ccc(C(F)(F)F)cc2)c(OCCF)c1
InChIInChI=1S/C23H25F4IO3/c1-4-30-22(29)18(11-14(2)3)16-12-19(28)21(20(13-16)31-10-9-24)15-5-7-17(8-6-15)23(25,26)27/h5-8,12-14,18H,4,9-11H2,1-3H3
InChIKeyHCLIYZWTKHWVLA-UHFFFAOYSA-N
XLogP7.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.35
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-cyclopropyl-2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 88589735
ethyl 4-methyl-2-[3-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
CID 58150556
ethyl 2-[3-isocyano-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
CID 87552934
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
(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 52939724
ethyl 2-[3-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate
CID 58150542
4-methyl-2-[2-(6-methyl-3-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pentanoic acid
CID 59161723
3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
CID 59004721
ethyl 3-[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-2-methylpropanoate
CID 154533761
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908
ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 129319443
ethyl 2-[3-(cyclopropylmethoxy)-4-iodophenyl]-4-methylpentanoate;ethyl 2-[3-(cyclopropylmethoxy)-4-(4-methylsulfanylphenyl)phenyl]-4-methylpentanoate
CID 158833893

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate?
The IUPAC name of ethyl 2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate (CID 88589740) is ethyl 2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate is CCOC(=O)C(CC(C)C)c1cc(I)c(-c2ccc(C(F)(F)F)cc2)c(OCCF)c1.
What is the InChIKey of ethyl 2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate?
The InChIKey is HCLIYZWTKHWVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4IO3/c1-4-30-22(29)18(11-14(2)3)16-12-19(28)21(20(13-16)31-10-9-24)15-5-7-17(8-6-15)23(25,26)27/h5-8,12-14,18H,4,9-11H2,1-3H3.
What are the key properties of ethyl 2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate?
ethyl 2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate has a molecular weight of 552.35 g/mol, XLogP of 7.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate is sourced from PubChem (CID 88589740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).