[2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate

C21H23FO4 — CID 122649843

IUPAC[2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate
SMILESCCc1cc(C2CC2)c(OCc2c(C)cccc2OC(=O)OC)cc1F
InChIInChI=1S/C21H23FO4/c1-4-14-10-16(15-8-9-15)20(11-18(14)22)25-12-17-13(2)6-5-7-19(17)26-21(23)24-3/h5-7,10-11,15H,4,8-9,12H2,1-3H3
InChIKeyAYSFJNXNFVPEII-UHFFFAOYSA-N
MW358.41 g/mol
LogP5.30
Rot. Bonds6

About [2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate

[2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate (PubChem CID 122649843) has the molecular formula C21H23FO4 and a molecular weight of 358.41 g/mol. Its IUPAC name is [2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate
PubChem CID122649843
Molecular FormulaC21H23FO4
Molecular Weight358.41 g/mol
Exact Mass358.16
IUPAC Name[2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate
SMILESCCc1cc(C2CC2)c(OCc2c(C)cccc2OC(=O)OC)cc1F
InChIInChI=1S/C21H23FO4/c1-4-14-10-16(15-8-9-15)20(11-18(14)22)25-12-17-13(2)6-5-7-19(17)26-21(23)24-3/h5-7,10-11,15H,4,8-9,12H2,1-3H3
InChIKeyAYSFJNXNFVPEII-UHFFFAOYSA-N
XLogP5.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.41
LogP ≤ 55.30
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-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122645562
[3-cyclopropyl-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649191
[3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate
CID 122649473
[3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645686
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
CID 122645764
[2-[(2-ethyl-4,5-dimethylphenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122645722
[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-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645757
[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate
CID 122649243
[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate
CID 122645516
[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] methyl carbonate
CID 122649022
[2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122649884

Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate?
The IUPAC name of [2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate (CID 122649843) is [2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate.
What is the SMILES notation for [2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate?
The canonical SMILES for [2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate is CCc1cc(C2CC2)c(OCc2c(C)cccc2OC(=O)OC)cc1F.
What is the InChIKey of [2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate?
The InChIKey is AYSFJNXNFVPEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO4/c1-4-14-10-16(15-8-9-15)20(11-18(14)22)25-12-17-13(2)6-5-7-19(17)26-21(23)24-3/h5-7,10-11,15H,4,8-9,12H2,1-3H3.
What are the key properties of [2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate?
[2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate has a molecular weight of 358.41 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate is sourced from PubChem (CID 122649843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).