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

C23H23F4IO3 — CID 88589735

IUPACethyl 3-cyclopropyl-2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]propanoate
SMILESCCOC(=O)C(CC1CC1)c1cc(I)c(-c2ccc(C(F)(F)F)cc2)c(OCCF)c1
InChIInChI=1S/C23H23F4IO3/c1-2-30-22(29)18(11-14-3-4-14)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,2-4,9-11H2,1H3
InChIKeyJSZTVOWBXBQNDF-UHFFFAOYSA-N
MW550.33 g/mol
LogP6.77
Rot. Bonds9

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

ethyl 3-cyclopropyl-2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]propanoate (PubChem CID 88589735) has the molecular formula C23H23F4IO3 and a molecular weight of 550.33 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-cyclopropyl-2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]propanoate
PubChem CID88589735
Molecular FormulaC23H23F4IO3
Molecular Weight550.33 g/mol
Exact Mass550.06
IUPAC Nameethyl 3-cyclopropyl-2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]propanoate
SMILESCCOC(=O)C(CC1CC1)c1cc(I)c(-c2ccc(C(F)(F)F)cc2)c(OCCF)c1
InChIInChI=1S/C23H23F4IO3/c1-2-30-22(29)18(11-14-3-4-14)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,2-4,9-11H2,1H3
InChIKeyJSZTVOWBXBQNDF-UHFFFAOYSA-N
XLogP6.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.33
LogP ≤ 56.77
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 2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
CID 88589740
methyl 2-[3-butoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoate
CID 70260779
(2S)-2-[3-chloro-5-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid
CID 87553375
ethyl 4-methyl-2-[3-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
CID 58150556
2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid
CID 87697057
ethyl (2R)-3-cyclopentyl-2-phenylpropanoate
CID 129391453
2-[3-chloro-5-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl acetate
CID 142764460
2-[2,3-bis[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid
CID 87789913
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908
(2S)-2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid
CID 87562841
ethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
CID 24771799
ethyl 2-[3-isocyano-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
CID 87552934

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyl-2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
The IUPAC name of ethyl 3-cyclopropyl-2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]propanoate (CID 88589735) is ethyl 3-cyclopropyl-2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-cyclopropyl-2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-cyclopropyl-2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]propanoate is CCOC(=O)C(CC1CC1)c1cc(I)c(-c2ccc(C(F)(F)F)cc2)c(OCCF)c1.
What is the InChIKey of ethyl 3-cyclopropyl-2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
The InChIKey is JSZTVOWBXBQNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4IO3/c1-2-30-22(29)18(11-14-3-4-14)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,2-4,9-11H2,1H3.
What are the key properties of ethyl 3-cyclopropyl-2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
ethyl 3-cyclopropyl-2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]propanoate has a molecular weight of 550.33 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropyl-2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]propanoate is sourced from PubChem (CID 88589735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).