[3-bromo-2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]phenyl] propanoate

C19H19BrF2O3 — CID 122649591

IUPAC[3-bromo-2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1ccc(CC)cc1C(F)F
InChIInChI=1S/C19H19BrF2O3/c1-3-12-8-9-16(13(10-12)19(21)22)24-11-14-15(20)6-5-7-17(14)25-18(23)4-2/h5-10,19H,3-4,11H2,1-2H3
InChIKeyNJBUIKYRZDJHKP-UHFFFAOYSA-N
MW413.26 g/mol
LogP5.84
Rot. Bonds7

About [3-bromo-2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]phenyl] propanoate

[3-bromo-2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]phenyl] propanoate (PubChem CID 122649591) has the molecular formula C19H19BrF2O3 and a molecular weight of 413.26 g/mol. Its IUPAC name is [3-bromo-2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-bromo-2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]phenyl] propanoate
PubChem CID122649591
Molecular FormulaC19H19BrF2O3
Molecular Weight413.26 g/mol
Exact Mass412.05
IUPAC Name[3-bromo-2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1ccc(CC)cc1C(F)F
InChIInChI=1S/C19H19BrF2O3/c1-3-12-8-9-16(13(10-12)19(21)22)24-11-14-15(20)6-5-7-17(14)25-18(23)4-2/h5-10,19H,3-4,11H2,1-2H3
InChIKeyNJBUIKYRZDJHKP-UHFFFAOYSA-N
XLogP5.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.26
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-bromo-2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]phenyl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Methyl 3-{4-[(2-bromo-5-fluorophenyl)methoxy]phenyl}propanoate
CID 71300221
(3-Bromophenyl) 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylate
CID 25187919
(3-Bromophenyl) 6-(2,2-dimethylpropanoyloxymethyl)-2-oxochromene-3-carboxylate
CID 25188178
(3-Bromophenyl) 6-(2-methylpropanoyloxymethyl)-2-oxochromene-3-carboxylate
CID 25189002
(3-Bromo-2,4-dimethylphenyl) acetate
CID 135008929
6-Bromo-4-(4-methoxyphenyl)-3-(trifluoromethyl)chromen-2-one
CID 164685131
3-[(E)-7-(4-bromophenyl)-7,7-difluorohept-1-enyl]chromen-2-one
CID 177850228
(3-Bromo-2,4,6-trimethylphenyl) acetate
CID 56833577
4-Bromo-2-methoxybenzyl alcohol, pentafluoropropionate
CID 91732705

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]phenyl] propanoate?
The IUPAC name of [3-bromo-2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]phenyl] propanoate (CID 122649591) is [3-bromo-2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]phenyl] propanoate.
What is the SMILES notation for [3-bromo-2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]phenyl] propanoate?
The canonical SMILES for [3-bromo-2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]phenyl] propanoate is CCC(=O)Oc1cccc(Br)c1COc1ccc(CC)cc1C(F)F.
What is the InChIKey of [3-bromo-2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]phenyl] propanoate?
The InChIKey is NJBUIKYRZDJHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF2O3/c1-3-12-8-9-16(13(10-12)19(21)22)24-11-14-15(20)6-5-7-17(14)25-18(23)4-2/h5-10,19H,3-4,11H2,1-2H3.
What are the key properties of [3-bromo-2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]phenyl] propanoate?
[3-bromo-2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]phenyl] propanoate has a molecular weight of 413.26 g/mol, XLogP of 5.84, 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-ethylphenoxy]methyl]phenyl] propanoate is sourced from PubChem (CID 122649591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).