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

C20H21F3O4 — CID 122649243

IUPAC[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate
SMILESCCc1cc(C(F)(F)F)c(OCc2c(C)cccc2OC(=O)OC)cc1C
InChIInChI=1S/C20H21F3O4/c1-5-14-10-16(20(21,22)23)18(9-13(14)3)26-11-15-12(2)7-6-8-17(15)27-19(24)25-4/h6-10H,5,11H2,1-4H3
InChIKeyANTDZHWSIJVCFB-UHFFFAOYSA-N
MW382.38 g/mol
LogP5.61
Rot. Bonds5

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

[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate (PubChem CID 122649243) has the molecular formula C20H21F3O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is [2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate
PubChem CID122649243
Molecular FormulaC20H21F3O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Name[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate
SMILESCCc1cc(C(F)(F)F)c(OCc2c(C)cccc2OC(=O)OC)cc1C
InChIInChI=1S/C20H21F3O4/c1-5-14-10-16(20(21,22)23)18(9-13(14)3)26-11-15-12(2)7-6-8-17(15)27-19(24)25-4/h6-10H,5,11H2,1-4H3
InChIKeyANTDZHWSIJVCFB-UHFFFAOYSA-N
XLogP5.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.38
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl [3-methyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] carbonate
CID 122645421
[2-[(2-ethyl-4,5-dimethylphenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122645722
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate
CID 122649601
methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-N-hydroxycarbamate
CID 126587845
[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646125
[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649810
[2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
CID 122645653
[2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate
CID 122645645
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649429
methyl N-[3-ethyl-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126587848
[3-methoxy-2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
CID 144860986
[2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122649843

Frequently Asked Questions

What is the IUPAC name of [2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate?
The IUPAC name of [2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate (CID 122649243) is [2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate.
What is the SMILES notation for [2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate?
The canonical SMILES for [2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate is CCc1cc(C(F)(F)F)c(OCc2c(C)cccc2OC(=O)OC)cc1C.
What is the InChIKey of [2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate?
The InChIKey is ANTDZHWSIJVCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O4/c1-5-14-10-16(20(21,22)23)18(9-13(14)3)26-11-15-12(2)7-6-8-17(15)27-19(24)25-4/h6-10H,5,11H2,1-4H3.
What are the key properties of [2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate?
[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate has a molecular weight of 382.38 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate is sourced from PubChem (CID 122649243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).