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

C18H18BrFO3 — CID 122626820

IUPAC[3-bromo-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1ccc(CC)cc1F
InChIInChI=1S/C18H18BrFO3/c1-3-12-8-9-17(15(20)10-12)22-11-13-14(19)6-5-7-16(13)23-18(21)4-2/h5-10H,3-4,11H2,1-2H3
InChIKeyFIBNWHYLWVRNSV-UHFFFAOYSA-N
MW381.24 g/mol
LogP5.05
Rot. Bonds6

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

[3-bromo-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate (PubChem CID 122626820) has the molecular formula C18H18BrFO3 and a molecular weight of 381.24 g/mol. Its IUPAC name is [3-bromo-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-bromo-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate
PubChem CID122626820
Molecular FormulaC18H18BrFO3
Molecular Weight381.24 g/mol
Exact Mass380.04
IUPAC Name[3-bromo-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1ccc(CC)cc1F
InChIInChI=1S/C18H18BrFO3/c1-3-12-8-9-17(15(20)10-12)22-11-13-14(19)6-5-7-16(13)23-18(21)4-2/h5-10H,3-4,11H2,1-2H3
InChIKeyFIBNWHYLWVRNSV-UHFFFAOYSA-N
XLogP5.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.24
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate?
The IUPAC name of [3-bromo-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate (CID 122626820) is [3-bromo-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate.
What is the SMILES notation for [3-bromo-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate?
The canonical SMILES for [3-bromo-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate is CCC(=O)Oc1cccc(Br)c1COc1ccc(CC)cc1F.
What is the InChIKey of [3-bromo-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate?
The InChIKey is FIBNWHYLWVRNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFO3/c1-3-12-8-9-17(15(20)10-12)22-11-13-14(19)6-5-7-16(13)23-18(21)4-2/h5-10H,3-4,11H2,1-2H3.
What are the key properties of [3-bromo-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate?
[3-bromo-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate has a molecular weight of 381.24 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate is sourced from PubChem (CID 122626820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).