1,3-dimethoxypropan-2-yl 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one

C25H33FO5S — CID 145367152

IUPAC1,3-dimethoxypropan-2-yl 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one
SMILESCC(=O)CSC(C)c1ccc(F)cc1.COCC(COC)OC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C14H20O4.C11H13FOS/c1-10-5-6-12(7-11(10)2)14(15)18-13(8-16-3)9-17-4;1-8(13)7-14-9(2)10-3-5-11(12)6-4-10/h5-7,13H,8-9H2,1-4H3;3-6,9H,7H2,1-2H3
InChIKeyDDOZYYAAAYAUOL-UHFFFAOYSA-N
MW464.60 g/mol
LogP5.33
Rot. Bonds10

About 1,3-dimethoxypropan-2-yl 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one

1,3-dimethoxypropan-2-yl 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one (PubChem CID 145367152) has the molecular formula C25H33FO5S and a molecular weight of 464.60 g/mol. Its IUPAC name is 1,3-dimethoxypropan-2-yl 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one.

Molecular Properties

Compound Name1,3-dimethoxypropan-2-yl 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one
PubChem CID145367152
Molecular FormulaC25H33FO5S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name1,3-dimethoxypropan-2-yl 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one
SMILESCC(=O)CSC(C)c1ccc(F)cc1.COCC(COC)OC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C14H20O4.C11H13FOS/c1-10-5-6-12(7-11(10)2)14(15)18-13(8-16-3)9-17-4;1-8(13)7-14-9(2)10-3-5-11(12)6-4-10/h5-7,13H,8-9H2,1-4H3;3-6,9H,7H2,1-2H3
InChIKeyDDOZYYAAAYAUOL-UHFFFAOYSA-N
XLogP5.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one;propyl 3,4-dimethylbenzoate
CID 145367192
(2-ethoxy-2-oxoethyl) 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)propylsulfanyl]propan-2-one
CID 145366921
ethane;4-ethyl-N-methoxy-3-methylbenzamide;2-[1-(4-fluorophenyl)ethylsulfanyl]acetaldehyde
CID 145366950
N-[(2R)-1-methoxypropan-2-yl]-3,4-dimethylbenzamide
CID 5390617
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793941
2-[1-(4-fluorophenyl)ethylsulfanyl]-N-propylacetamide
CID 60540976
2-(3,4-dimethylphenoxy)-1-(4-fluorophenyl)propan-1-one
CID 43412325
1,3-dimethoxypropan-2-yl 2,3-dihydro-1H-indene-5-carboxylate
CID 71915736
heptan-2-yl 4-fluoro-3-methylbenzoate
CID 122423278
1-(3,4-dimethylphenyl)-2-(4-fluorophenoxy)propan-1-one
CID 43413219
[(1R)-1-(4-fluorophenyl)ethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 40855106
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387280

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxypropan-2-yl 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one?
The IUPAC name of 1,3-dimethoxypropan-2-yl 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one (CID 145367152) is 1,3-dimethoxypropan-2-yl 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one.
What is the SMILES notation for 1,3-dimethoxypropan-2-yl 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one?
The canonical SMILES for 1,3-dimethoxypropan-2-yl 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one is CC(=O)CSC(C)c1ccc(F)cc1.COCC(COC)OC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 1,3-dimethoxypropan-2-yl 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one?
The InChIKey is DDOZYYAAAYAUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4.C11H13FOS/c1-10-5-6-12(7-11(10)2)14(15)18-13(8-16-3)9-17-4;1-8(13)7-14-9(2)10-3-5-11(12)6-4-10/h5-7,13H,8-9H2,1-4H3;3-6,9H,7H2,1-2H3.
What are the key properties of 1,3-dimethoxypropan-2-yl 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one?
1,3-dimethoxypropan-2-yl 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one has a molecular weight of 464.60 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxypropan-2-yl 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one is sourced from PubChem (CID 145367152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).