[3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate

C20H22BrClO3 — CID 126604240

IUPAC[3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1cc(Cl)c(CC)cc1CC
InChIInChI=1S/C20H22BrClO3/c1-4-13-10-14(5-2)19(11-17(13)22)24-12-15-16(21)8-7-9-18(15)25-20(23)6-3/h7-11H,4-6,12H2,1-3H3
InChIKeyLFCPFYQFSPBQBH-UHFFFAOYSA-N
MW425.75 g/mol
LogP6.12
Rot. Bonds7

About [3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate

[3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate (PubChem CID 126604240) has the molecular formula C20H22BrClO3 and a molecular weight of 425.75 g/mol. Its IUPAC name is [3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate
PubChem CID126604240
Molecular FormulaC20H22BrClO3
Molecular Weight425.75 g/mol
Exact Mass424.04
IUPAC Name[3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1cc(Cl)c(CC)cc1CC
InChIInChI=1S/C20H22BrClO3/c1-4-13-10-14(5-2)19(11-17(13)22)24-12-15-16(21)8-7-9-18(15)25-20(23)6-3/h7-11H,4-6,12H2,1-3H3
InChIKeyLFCPFYQFSPBQBH-UHFFFAOYSA-N
XLogP6.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.75
LogP ≤ 56.12
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

[3-bromo-2-[(3-chloro-4-ethylphenoxy)methyl]phenyl] propanoate
CID 122649098
[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-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645998
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate
CID 122649601
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate
CID 122649468
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] propanoate
CID 122626539
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl] propanoate
CID 122650057
[2-[(5-chloro-4-ethyl-2-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122650029
[2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122649200
[3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate
CID 122649473
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122650013

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate?
The IUPAC name of [3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate (CID 126604240) is [3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate.
What is the SMILES notation for [3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate?
The canonical SMILES for [3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate is CCC(=O)Oc1cccc(Br)c1COc1cc(Cl)c(CC)cc1CC.
What is the InChIKey of [3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate?
The InChIKey is LFCPFYQFSPBQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClO3/c1-4-13-10-14(5-2)19(11-17(13)22)24-12-15-16(21)8-7-9-18(15)25-20(23)6-3/h7-11H,4-6,12H2,1-3H3.
What are the key properties of [3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate?
[3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate has a molecular weight of 425.75 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate is sourced from PubChem (CID 126604240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).