[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate

C17H15Cl2FO3 — CID 122645988

IUPAC[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
SMILESCCC(=O)Oc1cccc(F)c1COc1cc(Cl)c(C)cc1Cl
InChIInChI=1S/C17H15Cl2FO3/c1-3-17(21)23-15-6-4-5-14(20)11(15)9-22-16-8-12(18)10(2)7-13(16)19/h4-8H,3,9H2,1-2H3
InChIKeyIIGROLCADJCESS-UHFFFAOYSA-N
MW357.21 g/mol
LogP5.34
Rot. Bonds5

About [2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate

[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate (PubChem CID 122645988) has the molecular formula C17H15Cl2FO3 and a molecular weight of 357.21 g/mol. Its IUPAC name is [2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate.

Molecular Properties

Compound Name[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
PubChem CID122645988
Molecular FormulaC17H15Cl2FO3
Molecular Weight357.21 g/mol
Exact Mass356.04
IUPAC Name[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
SMILESCCC(=O)Oc1cccc(F)c1COc1cc(Cl)c(C)cc1Cl
InChIInChI=1S/C17H15Cl2FO3/c1-3-17(21)23-15-6-4-5-14(20)11(15)9-22-16-8-12(18)10(2)7-13(16)19/h4-8H,3,9H2,1-2H3
InChIKeyIIGROLCADJCESS-UHFFFAOYSA-N
XLogP5.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.21
LogP ≤ 55.34
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

[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645889
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
CID 122645484
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645816
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate
CID 122649468
[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122649068
[3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate
CID 122645778
[2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645998
[2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645798
[2-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122646048
[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
CID 126602645
[2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122649101
[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] propanoate
CID 159459159

Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate?
The IUPAC name of [2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate (CID 122645988) is [2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate.
What is the SMILES notation for [2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate?
The canonical SMILES for [2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate is CCC(=O)Oc1cccc(F)c1COc1cc(Cl)c(C)cc1Cl.
What is the InChIKey of [2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate?
The InChIKey is IIGROLCADJCESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FO3/c1-3-17(21)23-15-6-4-5-14(20)11(15)9-22-16-8-12(18)10(2)7-13(16)19/h4-8H,3,9H2,1-2H3.
What are the key properties of [2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate?
[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate has a molecular weight of 357.21 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate is sourced from PubChem (CID 122645988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).