[3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate

C18H18BrFO4 — CID 122626704

IUPAC[3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate
SMILESCCc1cc(C)c(OCc2c(Br)cccc2OC(=O)OC)cc1F
InChIInChI=1S/C18H18BrFO4/c1-4-12-8-11(2)17(9-15(12)20)23-10-13-14(19)6-5-7-16(13)24-18(21)22-3/h5-9H,4,10H2,1-3H3
InChIKeyLYKCYICWRFXSSM-UHFFFAOYSA-N
MW397.24 g/mol
LogP5.18
Rot. Bonds5

About [3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate

[3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate (PubChem CID 122626704) has the molecular formula C18H18BrFO4 and a molecular weight of 397.24 g/mol. Its IUPAC name is [3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate
PubChem CID122626704
Molecular FormulaC18H18BrFO4
Molecular Weight397.24 g/mol
Exact Mass396.04
IUPAC Name[3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate
SMILESCCc1cc(C)c(OCc2c(Br)cccc2OC(=O)OC)cc1F
InChIInChI=1S/C18H18BrFO4/c1-4-12-8-11(2)17(9-15(12)20)23-10-13-14(19)6-5-7-16(13)24-18(21)22-3/h5-9H,4,10H2,1-3H3
InChIKeyLYKCYICWRFXSSM-UHFFFAOYSA-N
XLogP5.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.24
LogP ≤ 55.18
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-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate?
The IUPAC name of [3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate (CID 122626704) is [3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate.
What is the SMILES notation for [3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate?
The canonical SMILES for [3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate is CCc1cc(C)c(OCc2c(Br)cccc2OC(=O)OC)cc1F.
What is the InChIKey of [3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate?
The InChIKey is LYKCYICWRFXSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFO4/c1-4-12-8-11(2)17(9-15(12)20)23-10-13-14(19)6-5-7-16(13)24-18(21)22-3/h5-9H,4,10H2,1-3H3.
What are the key properties of [3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate?
[3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate has a molecular weight of 397.24 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate is sourced from PubChem (CID 122626704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).