[3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate

C21H22BrFO3 — CID 122649473

IUPAC[3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1cc(F)c(CC)cc1C1CC1
InChIInChI=1S/C21H22BrFO3/c1-3-13-10-15(14-8-9-14)20(11-18(13)23)25-12-16-17(22)6-5-7-19(16)26-21(24)4-2/h5-7,10-11,14H,3-4,8-9,12H2,1-2H3
InChIKeyRLINSOPFCALNJH-UHFFFAOYSA-N
MW421.31 g/mol
LogP5.92
Rot. Bonds7

About [3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate

[3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate (PubChem CID 122649473) has the molecular formula C21H22BrFO3 and a molecular weight of 421.31 g/mol. Its IUPAC name is [3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate
PubChem CID122649473
Molecular FormulaC21H22BrFO3
Molecular Weight421.31 g/mol
Exact Mass420.07
IUPAC Name[3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1cc(F)c(CC)cc1C1CC1
InChIInChI=1S/C21H22BrFO3/c1-3-13-10-15(14-8-9-14)20(11-18(13)23)25-12-16-17(22)6-5-7-19(16)26-21(24)4-2/h5-7,10-11,14H,3-4,8-9,12H2,1-2H3
InChIKeyRLINSOPFCALNJH-UHFFFAOYSA-N
XLogP5.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.31
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122649843
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649051
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122649038
[2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122649884
[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
[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122649068
[3-cyclopropyl-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649191
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
CID 122646138
[3-chloro-2-[(2-cyclopropyl-4-ethylphenoxy)methyl]phenyl] propanoate
CID 122649036
[3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate
CID 126604240
[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122626838
[2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate
CID 122649285

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate?
The IUPAC name of [3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate (CID 122649473) is [3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate.
What is the SMILES notation for [3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate?
The canonical SMILES for [3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate is CCC(=O)Oc1cccc(Br)c1COc1cc(F)c(CC)cc1C1CC1.
What is the InChIKey of [3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate?
The InChIKey is RLINSOPFCALNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFO3/c1-3-13-10-15(14-8-9-14)20(11-18(13)23)25-12-16-17(22)6-5-7-19(16)26-21(24)4-2/h5-7,10-11,14H,3-4,8-9,12H2,1-2H3.
What are the key properties of [3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate?
[3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate has a molecular weight of 421.31 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate is sourced from PubChem (CID 122649473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).