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

C17H13ClF3IO4 — CID 122645645

IUPAC[2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(I)c1COc1cc(Cl)c(C)cc1C(F)(F)F
InChIInChI=1S/C17H13ClF3IO4/c1-9-6-11(17(19,20)21)15(7-12(9)18)25-8-10-13(22)4-3-5-14(10)26-16(23)24-2/h3-7H,8H2,1-2H3
InChIKeyCBHGKUXOFSOJJL-UHFFFAOYSA-N
MW500.64 g/mol
LogP6.00
Rot. Bonds4

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

[2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate (PubChem CID 122645645) has the molecular formula C17H13ClF3IO4 and a molecular weight of 500.64 g/mol. Its IUPAC name is [2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate
PubChem CID122645645
Molecular FormulaC17H13ClF3IO4
Molecular Weight500.64 g/mol
Exact Mass499.95
IUPAC Name[2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(I)c1COc1cc(Cl)c(C)cc1C(F)(F)F
InChIInChI=1S/C17H13ClF3IO4/c1-9-6-11(17(19,20)21)15(7-12(9)18)25-8-10-13(22)4-3-5-14(10)26-16(23)24-2/h3-7H,8H2,1-2H3
InChIKeyCBHGKUXOFSOJJL-UHFFFAOYSA-N
XLogP6.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.00
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-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
CID 122645653
[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate
CID 122649243
methyl [3-methyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] carbonate
CID 122645421
[2-[(3,4-dimethylphenoxy)methyl]-3-iodophenyl] methyl carbonate
CID 122645669
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate
CID 122649601
[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122645628
[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate
CID 122626749
[3-bromo-2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] methyl carbonate;[3-chloro-2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] methyl carbonate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-iodophenyl] methyl carbonate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 160898844
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl] propanoate
CID 122650057
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
CID 122645484
[3-chloro-2-[(3-chloro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645571
[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646125

Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate?
The IUPAC name of [2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate (CID 122645645) is [2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate.
What is the SMILES notation for [2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate?
The canonical SMILES for [2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate is COC(=O)Oc1cccc(I)c1COc1cc(Cl)c(C)cc1C(F)(F)F.
What is the InChIKey of [2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate?
The InChIKey is CBHGKUXOFSOJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3IO4/c1-9-6-11(17(19,20)21)15(7-12(9)18)25-8-10-13(22)4-3-5-14(10)26-16(23)24-2/h3-7H,8H2,1-2H3.
What are the key properties of [2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate?
[2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate has a molecular weight of 500.64 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate is sourced from PubChem (CID 122645645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).