[2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate

C20H22F2O3S — CID 122626672

IUPAC[2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC)c1COc1ccc(CC)cc1C(F)F
InChIInChI=1S/C20H22F2O3S/c1-4-13-9-10-16(14(11-13)20(21)22)24-12-15-17(25-19(23)5-2)7-6-8-18(15)26-3/h6-11,20H,4-5,12H2,1-3H3
InChIKeyOBQQKBGHFDOLJU-UHFFFAOYSA-N
MW380.46 g/mol
LogP5.80
Rot. Bonds8

About [2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate

[2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate (PubChem CID 122626672) has the molecular formula C20H22F2O3S and a molecular weight of 380.46 g/mol. Its IUPAC name is [2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate.

Molecular Properties

Compound Name[2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate
PubChem CID122626672
Molecular FormulaC20H22F2O3S
Molecular Weight380.46 g/mol
Exact Mass380.13
IUPAC Name[2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC)c1COc1ccc(CC)cc1C(F)F
InChIInChI=1S/C20H22F2O3S/c1-4-13-9-10-16(14(11-13)20(21)22)24-12-15-17(25-19(23)5-2)7-6-8-18(15)26-3/h6-11,20H,4-5,12H2,1-3H3
InChIKeyOBQQKBGHFDOLJU-UHFFFAOYSA-N
XLogP5.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122649487
[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122626838
[2-[(4-ethyl-2-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122626819
[2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate
CID 122649285
[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646112
N-[3-(difluoromethyl)-2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]phenyl]propanamide
CID 126588884
[2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122649101
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate
CID 122649468
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate
CID 122626526
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649991
[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate
CID 122626749
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649443

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
The IUPAC name of [2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate (CID 122626672) is [2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate.
What is the SMILES notation for [2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
The canonical SMILES for [2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate is CCC(=O)Oc1cccc(SC)c1COc1ccc(CC)cc1C(F)F.
What is the InChIKey of [2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
The InChIKey is OBQQKBGHFDOLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2O3S/c1-4-13-9-10-16(14(11-13)20(21)22)24-12-15-17(25-19(23)5-2)7-6-8-18(15)26-3/h6-11,20H,4-5,12H2,1-3H3.
What are the key properties of [2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
[2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate has a molecular weight of 380.46 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate is sourced from PubChem (CID 122626672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).