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

C16H13BrClFO4 — CID 122645580

IUPAC[3-bromo-2-[(5-chloro-2-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(Br)c1COc1cc(Cl)c(C)cc1F
InChIInChI=1S/C16H13BrClFO4/c1-9-6-13(19)15(7-12(9)18)22-8-10-11(17)4-3-5-14(10)23-16(20)21-2/h3-7H,8H2,1-2H3
InChIKeyNGWKLZNRJTYKNA-UHFFFAOYSA-N
MW403.63 g/mol
LogP5.27
Rot. Bonds4

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

[3-bromo-2-[(5-chloro-2-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate (PubChem CID 122645580) has the molecular formula C16H13BrClFO4 and a molecular weight of 403.63 g/mol. Its IUPAC name is [3-bromo-2-[(5-chloro-2-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[3-bromo-2-[(5-chloro-2-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate
PubChem CID122645580
Molecular FormulaC16H13BrClFO4
Molecular Weight403.63 g/mol
Exact Mass401.97
IUPAC Name[3-bromo-2-[(5-chloro-2-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(Br)c1COc1cc(Cl)c(C)cc1F
InChIInChI=1S/C16H13BrClFO4/c1-9-6-13(19)15(7-12(9)18)22-8-10-11(17)4-3-5-14(10)23-16(20)21-2/h3-7H,8H2,1-2H3
InChIKeyNGWKLZNRJTYKNA-UHFFFAOYSA-N
XLogP5.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.63
LogP ≤ 55.27
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-[(5-chloro-2-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate?
The IUPAC name of [3-bromo-2-[(5-chloro-2-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate (CID 122645580) is [3-bromo-2-[(5-chloro-2-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate.
What is the SMILES notation for [3-bromo-2-[(5-chloro-2-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate?
The canonical SMILES for [3-bromo-2-[(5-chloro-2-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate is COC(=O)Oc1cccc(Br)c1COc1cc(Cl)c(C)cc1F.
What is the InChIKey of [3-bromo-2-[(5-chloro-2-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate?
The InChIKey is NGWKLZNRJTYKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFO4/c1-9-6-13(19)15(7-12(9)18)22-8-10-11(17)4-3-5-14(10)23-16(20)21-2/h3-7H,8H2,1-2H3.
What are the key properties of [3-bromo-2-[(5-chloro-2-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate?
[3-bromo-2-[(5-chloro-2-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate has a molecular weight of 403.63 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[(5-chloro-2-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate is sourced from PubChem (CID 122645580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).