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

C19H18BrF3O3 — CID 122626634

IUPAC[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1cc(F)c(CC)cc1C(F)F
InChIInChI=1S/C19H18BrF3O3/c1-3-11-8-12(19(22)23)17(9-15(11)21)25-10-13-14(20)6-5-7-16(13)26-18(24)4-2/h5-9,19H,3-4,10H2,1-2H3
InChIKeyGDXKVPQWUHHZHU-UHFFFAOYSA-N
MW431.25 g/mol
LogP5.98
Rot. Bonds7

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

[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] propanoate (PubChem CID 122626634) has the molecular formula C19H18BrF3O3 and a molecular weight of 431.25 g/mol. Its IUPAC name is [3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] propanoate
PubChem CID122626634
Molecular FormulaC19H18BrF3O3
Molecular Weight431.25 g/mol
Exact Mass430.04
IUPAC Name[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1cc(F)c(CC)cc1C(F)F
InChIInChI=1S/C19H18BrF3O3/c1-3-11-8-12(19(22)23)17(9-15(11)21)25-10-13-14(20)6-5-7-16(13)26-18(24)4-2/h5-9,19H,3-4,10H2,1-2H3
InChIKeyGDXKVPQWUHHZHU-UHFFFAOYSA-N
XLogP5.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.25
LogP ≤ 55.98
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

7-[(2-Bromophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one
CID 155663376
3-[4-[(2-Bromophenyl)methoxy]-3-methylphenyl]propanoic acid
CID 137636733
3-[4-[(2-Bromo-5-methylphenyl)methoxy]-3-methylphenyl]propanoic acid
CID 137646553
(1E,4E)-1-(2-bromo-5-fluorophenyl)-5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dien-3-one
CID 73389171
Methyl 3-{4-[(2-bromo-5-fluorophenyl)methoxy]phenyl}propanoate
CID 71300221
(1E,4E)-1-(2-bromo-6-fluorophenyl)-5-(4-methoxy-3-prop-2-enylphenyl)penta-1,4-dien-3-one
CID 76325148
(3-Bromo-2,4-dimethylphenyl) acetate
CID 135008929
6-Bromo-4-(4-methoxyphenyl)-3-(trifluoromethyl)chromen-2-one
CID 164685131
7-Bromo-4-(4-fluorophenyl)-6-methyl-2H-chromen-2-one
CID 57729254
1-Bromo-3-[1-[4-(difluoromethoxy)-3-methylphenyl]ethenyl]-5-(ethoxymethyl)benzene
CID 57825159
1-Bromo-3-[1-[4-(difluoromethoxy)-3-methylphenyl]ethenyl]-5-ethoxybenzene
CID 57825175
1-Bromo-3-[1-(4-methoxy-3-methylphenyl)ethenyl]-5-(2,2,2-trifluoroethoxy)benzene
CID 57825179

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] propanoate?
The IUPAC name of [3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] propanoate (CID 122626634) is [3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] propanoate.
What is the SMILES notation for [3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] propanoate?
The canonical SMILES for [3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] propanoate is CCC(=O)Oc1cccc(Br)c1COc1cc(F)c(CC)cc1C(F)F.
What is the InChIKey of [3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] propanoate?
The InChIKey is GDXKVPQWUHHZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF3O3/c1-3-11-8-12(19(22)23)17(9-15(11)21)25-10-13-14(20)6-5-7-16(13)26-18(24)4-2/h5-9,19H,3-4,10H2,1-2H3.
What are the key properties of [3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] propanoate?
[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] propanoate has a molecular weight of 431.25 g/mol, XLogP of 5.98, 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-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] propanoate is sourced from PubChem (CID 122626634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).