[3-bromo-2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] methyl carbonate

C17H15BrF2O4 — CID 122645465

IUPAC[3-bromo-2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(Br)c1COc1ccc(C)cc1C(F)F
InChIInChI=1S/C17H15BrF2O4/c1-10-6-7-14(11(8-10)16(19)20)23-9-12-13(18)4-3-5-15(12)24-17(21)22-2/h3-8,16H,9H2,1-2H3
InChIKeyZJHFLMWJZILEDA-UHFFFAOYSA-N
MW401.20 g/mol
LogP5.42
Rot. Bonds5

About [3-bromo-2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] methyl carbonate

[3-bromo-2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] methyl carbonate (PubChem CID 122645465) has the molecular formula C17H15BrF2O4 and a molecular weight of 401.20 g/mol. Its IUPAC name is [3-bromo-2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[3-bromo-2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] methyl carbonate
PubChem CID122645465
Molecular FormulaC17H15BrF2O4
Molecular Weight401.20 g/mol
Exact Mass400.01
IUPAC Name[3-bromo-2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(Br)c1COc1ccc(C)cc1C(F)F
InChIInChI=1S/C17H15BrF2O4/c1-10-6-7-14(11(8-10)16(19)20)23-9-12-13(18)4-3-5-15(12)24-17(21)22-2/h3-8,16H,9H2,1-2H3
InChIKeyZJHFLMWJZILEDA-UHFFFAOYSA-N
XLogP5.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.20
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] methyl carbonate?
The IUPAC name of [3-bromo-2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] methyl carbonate (CID 122645465) is [3-bromo-2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] methyl carbonate.
What is the SMILES notation for [3-bromo-2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] methyl carbonate?
The canonical SMILES for [3-bromo-2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] methyl carbonate is COC(=O)Oc1cccc(Br)c1COc1ccc(C)cc1C(F)F.
What is the InChIKey of [3-bromo-2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] methyl carbonate?
The InChIKey is ZJHFLMWJZILEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2O4/c1-10-6-7-14(11(8-10)16(19)20)23-9-12-13(18)4-3-5-15(12)24-17(21)22-2/h3-8,16H,9H2,1-2H3.
What are the key properties of [3-bromo-2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] methyl carbonate?
[3-bromo-2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] methyl carbonate has a molecular weight of 401.20 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] methyl carbonate is sourced from PubChem (CID 122645465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).