[2-[(2-chloro-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate

C18H18ClFO3 — CID 122626650

IUPAC[2-[(2-chloro-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1COc1cc(F)c(CC)cc1Cl
InChIInChI=1S/C18H18ClFO3/c1-3-12-9-14(19)17(10-15(12)20)22-11-13-7-5-6-8-16(13)23-18(21)4-2/h5-10H,3-4,11H2,1-2H3
InChIKeyVLXBLNGFDPDOON-UHFFFAOYSA-N
MW336.79 g/mol
LogP4.94
Rot. Bonds6

About [2-[(2-chloro-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate

[2-[(2-chloro-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate (PubChem CID 122626650) has the molecular formula C18H18ClFO3 and a molecular weight of 336.79 g/mol. Its IUPAC name is [2-[(2-chloro-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[2-[(2-chloro-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate
PubChem CID122626650
Molecular FormulaC18H18ClFO3
Molecular Weight336.79 g/mol
Exact Mass336.09
IUPAC Name[2-[(2-chloro-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1COc1cc(F)c(CC)cc1Cl
InChIInChI=1S/C18H18ClFO3/c1-3-12-9-14(19)17(10-15(12)20)22-11-13-7-5-6-8-16(13)23-18(21)4-2/h5-10H,3-4,11H2,1-2H3
InChIKeyVLXBLNGFDPDOON-UHFFFAOYSA-N
XLogP4.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 54.94
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 [2-[(2-chloro-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate?
The IUPAC name of [2-[(2-chloro-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate (CID 122626650) is [2-[(2-chloro-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate.
What is the SMILES notation for [2-[(2-chloro-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate?
The canonical SMILES for [2-[(2-chloro-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate is CCC(=O)Oc1ccccc1COc1cc(F)c(CC)cc1Cl.
What is the InChIKey of [2-[(2-chloro-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate?
The InChIKey is VLXBLNGFDPDOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFO3/c1-3-12-9-14(19)17(10-15(12)20)22-11-13-7-5-6-8-16(13)23-18(21)4-2/h5-10H,3-4,11H2,1-2H3.
What are the key properties of [2-[(2-chloro-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate?
[2-[(2-chloro-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate has a molecular weight of 336.79 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate is sourced from PubChem (CID 122626650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).