[3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate

C20H21FO4 — CID 122645686

IUPAC[3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(C2CC2)c1COc1cc(C)c(C)cc1F
InChIInChI=1S/C20H21FO4/c1-12-9-17(21)19(10-13(12)2)24-11-16-15(14-7-8-14)5-4-6-18(16)25-20(22)23-3/h4-6,9-10,14H,7-8,11H2,1-3H3
InChIKeyAKQPDBTXVIWCIS-UHFFFAOYSA-N
MW344.38 g/mol
LogP5.04
Rot. Bonds5

About [3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate

[3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate (PubChem CID 122645686) has the molecular formula C20H21FO4 and a molecular weight of 344.38 g/mol. Its IUPAC name is [3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
PubChem CID122645686
Molecular FormulaC20H21FO4
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name[3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(C2CC2)c1COc1cc(C)c(C)cc1F
InChIInChI=1S/C20H21FO4/c1-12-9-17(21)19(10-13(12)2)24-11-16-15(14-7-8-14)5-4-6-18(16)25-20(22)23-3/h4-6,9-10,14H,7-8,11H2,1-3H3
InChIKeyAKQPDBTXVIWCIS-UHFFFAOYSA-N
XLogP5.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.38
LogP ≤ 55.04
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-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate?
The IUPAC name of [3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate (CID 122645686) is [3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate.
What is the SMILES notation for [3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate?
The canonical SMILES for [3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate is COC(=O)Oc1cccc(C2CC2)c1COc1cc(C)c(C)cc1F.
What is the InChIKey of [3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate?
The InChIKey is AKQPDBTXVIWCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO4/c1-12-9-17(21)19(10-13(12)2)24-11-16-15(14-7-8-14)5-4-6-18(16)25-20(22)23-3/h4-6,9-10,14H,7-8,11H2,1-3H3.
What are the key properties of [3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate?
[3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate has a molecular weight of 344.38 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate is sourced from PubChem (CID 122645686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).