[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate

C18H15ClF3IO4 — CID 122626826

IUPAC[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate
SMILESCCc1cc(C(F)(F)F)c(OCc2c(I)cccc2OC(=O)OC)cc1Cl
InChIInChI=1S/C18H15ClF3IO4/c1-3-10-7-12(18(20,21)22)16(8-13(10)19)26-9-11-14(23)5-4-6-15(11)27-17(24)25-2/h4-8H,3,9H2,1-2H3
InChIKeyCTZQHAROJBQIES-UHFFFAOYSA-N
MW514.67 g/mol
LogP6.25
Rot. Bonds5

About [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate

[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate (PubChem CID 122626826) has the molecular formula C18H15ClF3IO4 and a molecular weight of 514.67 g/mol. Its IUPAC name is [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate
PubChem CID122626826
Molecular FormulaC18H15ClF3IO4
Molecular Weight514.67 g/mol
Exact Mass513.97
IUPAC Name[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate
SMILESCCc1cc(C(F)(F)F)c(OCc2c(I)cccc2OC(=O)OC)cc1Cl
InChIInChI=1S/C18H15ClF3IO4/c1-3-10-7-12(18(20,21)22)16(8-13(10)19)26-9-11-14(23)5-4-6-15(11)27-17(24)25-2/h4-8H,3,9H2,1-2H3
InChIKeyCTZQHAROJBQIES-UHFFFAOYSA-N
XLogP6.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-1-(3-iodopropyl)-4-[2-(trifluoromethyl)phenoxy]benzene
CID 23094158
[6-(4-chlorophenyl)-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate
CID 70003023
[4-Acetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,3-difluoro-2,6-dihydropyran-2-yl]methyl acetate
CID 70986702
1-Chloro-2-[(4-ethoxyphenyl)-difluoromethyl]-4-methylbenzene
CID 89567865
1-Chloro-2-[fluoro-iodo-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-methylbenzene
CID 89985837
[2-[4-chloro-3-(trifluoromethyl)phenyl]-2H-chromen-3-yl] hydrogen carbonate
CID 117676633
[2-[(5-Chloro-2-cyclopropyl-4-ethylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
CID 122626497
[2-[(5-Chloro-4-ethyl-2-fluorophenoxy)methyl]-3-fluorophenyl] propanoate
CID 122626505
[2-[(5-Chloro-4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate
CID 122626507
1-[2-[[5-Chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-iodophenyl]pentan-3-one
CID 122626525
[2-[[5-Chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] propanoate
CID 122626539
[2-[[5-Chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-ethylphenyl] propanoate
CID 122626540

Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate?
The IUPAC name of [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate (CID 122626826) is [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate.
What is the SMILES notation for [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate?
The canonical SMILES for [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate is CCc1cc(C(F)(F)F)c(OCc2c(I)cccc2OC(=O)OC)cc1Cl.
What is the InChIKey of [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate?
The InChIKey is CTZQHAROJBQIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3IO4/c1-3-10-7-12(18(20,21)22)16(8-13(10)19)26-9-11-14(23)5-4-6-15(11)27-17(24)25-2/h4-8H,3,9H2,1-2H3.
What are the key properties of [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate?
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate has a molecular weight of 514.67 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate is sourced from PubChem (CID 122626826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).