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

C18H18BrClO3 — CID 122649098

IUPAC[3-bromo-2-[(3-chloro-4-ethylphenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1ccc(CC)c(Cl)c1
InChIInChI=1S/C18H18BrClO3/c1-3-12-8-9-13(10-16(12)20)22-11-14-15(19)6-5-7-17(14)23-18(21)4-2/h5-10H,3-4,11H2,1-2H3
InChIKeyQICSQPCEBUYODR-UHFFFAOYSA-N
MW397.70 g/mol
LogP5.56
Rot. Bonds6

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

[3-bromo-2-[(3-chloro-4-ethylphenoxy)methyl]phenyl] propanoate (PubChem CID 122649098) has the molecular formula C18H18BrClO3 and a molecular weight of 397.70 g/mol. Its IUPAC name is [3-bromo-2-[(3-chloro-4-ethylphenoxy)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-bromo-2-[(3-chloro-4-ethylphenoxy)methyl]phenyl] propanoate
PubChem CID122649098
Molecular FormulaC18H18BrClO3
Molecular Weight397.70 g/mol
Exact Mass396.01
IUPAC Name[3-bromo-2-[(3-chloro-4-ethylphenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1ccc(CC)c(Cl)c1
InChIInChI=1S/C18H18BrClO3/c1-3-12-8-9-13(10-16(12)20)22-11-14-15(19)6-5-7-17(14)23-18(21)4-2/h5-10H,3-4,11H2,1-2H3
InChIKeyQICSQPCEBUYODR-UHFFFAOYSA-N
XLogP5.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.70
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-bromo-2-[(3-chloro-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

[3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate
CID 126604240
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649051
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649991
[2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylphenyl] propanoate
CID 122650023
[3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate
CID 122645766
[2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645998
[3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate
CID 122626609
[3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate
CID 122649473
[2-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122646048
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122650013
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate
CID 122649468
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate
CID 122649601

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-[(3-chloro-4-ethylphenoxy)methyl]phenyl] propanoate?
The IUPAC name of [3-bromo-2-[(3-chloro-4-ethylphenoxy)methyl]phenyl] propanoate (CID 122649098) is [3-bromo-2-[(3-chloro-4-ethylphenoxy)methyl]phenyl] propanoate.
What is the SMILES notation for [3-bromo-2-[(3-chloro-4-ethylphenoxy)methyl]phenyl] propanoate?
The canonical SMILES for [3-bromo-2-[(3-chloro-4-ethylphenoxy)methyl]phenyl] propanoate is CCC(=O)Oc1cccc(Br)c1COc1ccc(CC)c(Cl)c1.
What is the InChIKey of [3-bromo-2-[(3-chloro-4-ethylphenoxy)methyl]phenyl] propanoate?
The InChIKey is QICSQPCEBUYODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClO3/c1-3-12-8-9-13(10-16(12)20)22-11-14-15(19)6-5-7-17(14)23-18(21)4-2/h5-10H,3-4,11H2,1-2H3.
What are the key properties of [3-bromo-2-[(3-chloro-4-ethylphenoxy)methyl]phenyl] propanoate?
[3-bromo-2-[(3-chloro-4-ethylphenoxy)methyl]phenyl] propanoate has a molecular weight of 397.70 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[(3-chloro-4-ethylphenoxy)methyl]phenyl] propanoate is sourced from PubChem (CID 122649098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).