[2-[(5-chloro-2-cyclopropyl-4-ethylphenoxy)methyl]-3-fluorophenyl] methyl carbonate

C20H20ClFO4 — CID 122626497

IUPAC[2-[(5-chloro-2-cyclopropyl-4-ethylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
SMILESCCc1cc(C2CC2)c(OCc2c(F)cccc2OC(=O)OC)cc1Cl
InChIInChI=1S/C20H20ClFO4/c1-3-12-9-14(13-7-8-13)19(10-16(12)21)25-11-15-17(22)5-4-6-18(15)26-20(23)24-2/h4-6,9-10,13H,3,7-8,11H2,1-2H3
InChIKeyCDKQXVVHOGEELC-UHFFFAOYSA-N
MW378.83 g/mol
LogP5.64
Rot. Bonds6

About [2-[(5-chloro-2-cyclopropyl-4-ethylphenoxy)methyl]-3-fluorophenyl] methyl carbonate

[2-[(5-chloro-2-cyclopropyl-4-ethylphenoxy)methyl]-3-fluorophenyl] methyl carbonate (PubChem CID 122626497) has the molecular formula C20H20ClFO4 and a molecular weight of 378.83 g/mol. Its IUPAC name is [2-[(5-chloro-2-cyclopropyl-4-ethylphenoxy)methyl]-3-fluorophenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(5-chloro-2-cyclopropyl-4-ethylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
PubChem CID122626497
Molecular FormulaC20H20ClFO4
Molecular Weight378.83 g/mol
Exact Mass378.10
IUPAC Name[2-[(5-chloro-2-cyclopropyl-4-ethylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
SMILESCCc1cc(C2CC2)c(OCc2c(F)cccc2OC(=O)OC)cc1Cl
InChIInChI=1S/C20H20ClFO4/c1-3-12-9-14(13-7-8-13)19(10-16(12)21)25-11-15-17(22)5-4-6-18(15)26-20(23)24-2/h4-6,9-10,13H,3,7-8,11H2,1-2H3
InChIKeyCDKQXVVHOGEELC-UHFFFAOYSA-N
XLogP5.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.83
LogP ≤ 55.64
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 [2-[(5-chloro-2-cyclopropyl-4-ethylphenoxy)methyl]-3-fluorophenyl] methyl carbonate?
The IUPAC name of [2-[(5-chloro-2-cyclopropyl-4-ethylphenoxy)methyl]-3-fluorophenyl] methyl carbonate (CID 122626497) is [2-[(5-chloro-2-cyclopropyl-4-ethylphenoxy)methyl]-3-fluorophenyl] methyl carbonate.
What is the SMILES notation for [2-[(5-chloro-2-cyclopropyl-4-ethylphenoxy)methyl]-3-fluorophenyl] methyl carbonate?
The canonical SMILES for [2-[(5-chloro-2-cyclopropyl-4-ethylphenoxy)methyl]-3-fluorophenyl] methyl carbonate is CCc1cc(C2CC2)c(OCc2c(F)cccc2OC(=O)OC)cc1Cl.
What is the InChIKey of [2-[(5-chloro-2-cyclopropyl-4-ethylphenoxy)methyl]-3-fluorophenyl] methyl carbonate?
The InChIKey is CDKQXVVHOGEELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFO4/c1-3-12-9-14(13-7-8-13)19(10-16(12)21)25-11-15-17(22)5-4-6-18(15)26-20(23)24-2/h4-6,9-10,13H,3,7-8,11H2,1-2H3.
What are the key properties of [2-[(5-chloro-2-cyclopropyl-4-ethylphenoxy)methyl]-3-fluorophenyl] methyl carbonate?
[2-[(5-chloro-2-cyclopropyl-4-ethylphenoxy)methyl]-3-fluorophenyl] methyl carbonate has a molecular weight of 378.83 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-cyclopropyl-4-ethylphenoxy)methyl]-3-fluorophenyl] methyl carbonate is sourced from PubChem (CID 122626497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).