[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate

C20H21FO4 — CID 122645562

IUPAC[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(C)c1COc1cc(F)c(C)cc1C1CC1
InChIInChI=1S/C20H21FO4/c1-12-5-4-6-18(25-20(22)23-3)16(12)11-24-19-10-17(21)13(2)9-15(19)14-7-8-14/h4-6,9-10,14H,7-8,11H2,1-3H3
InChIKeyFOFQVQDHAUFIBF-UHFFFAOYSA-N
MW344.38 g/mol
LogP5.04
Rot. Bonds5

About [2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate

[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate (PubChem CID 122645562) has the molecular formula C20H21FO4 and a molecular weight of 344.38 g/mol. Its IUPAC name is [2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate
PubChem CID122645562
Molecular FormulaC20H21FO4
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(C)c1COc1cc(F)c(C)cc1C1CC1
InChIInChI=1S/C20H21FO4/c1-12-5-4-6-18(25-20(22)23-3)16(12)11-24-19-10-17(21)13(2)9-15(19)14-7-8-14/h4-6,9-10,14H,7-8,11H2,1-3H3
InChIKeyFOFQVQDHAUFIBF-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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Related Compounds

[2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122649843
[3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645686
[3-cyclopropyl-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649191
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
CID 122645764
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645757
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
CID 122645484
[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-cyclopropylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate;[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
CID 160935921
[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate
CID 122645516
[2-[(2-ethyl-4,5-dimethylphenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122645722
[3-cyclopropyl-2-[(4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645375
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
CID 122646138
[3-bromo-2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]phenyl] propanoate;[3-chloro-2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]phenyl] propanoate;[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-iodophenyl] propanoate;[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]phenyl] propanoate
CID 160511160

Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate?
The IUPAC name of [2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate (CID 122645562) is [2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate.
What is the SMILES notation for [2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate?
The canonical SMILES for [2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate is COC(=O)Oc1cccc(C)c1COc1cc(F)c(C)cc1C1CC1.
What is the InChIKey of [2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate?
The InChIKey is FOFQVQDHAUFIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO4/c1-12-5-4-6-18(25-20(22)23-3)16(12)11-24-19-10-17(21)13(2)9-15(19)14-7-8-14/h4-6,9-10,14H,7-8,11H2,1-3H3.
What are the key properties of [2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate?
[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] 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 [2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate is sourced from PubChem (CID 122645562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).