methyl 2-(hydroxymethyl)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-oxohept-6-enoate

C20H25F3O4S — CID 144624032

IUPACmethyl 2-(hydroxymethyl)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-oxohept-6-enoate
SMILESC=CC(=O)CC(C(CO)C(=O)OC)C(C)(C)CSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H25F3O4S/c1-5-14(25)10-17(16(11-24)18(26)27-4)19(2,3)12-28-15-8-6-13(7-9-15)20(21,22)23/h5-9,16-17,24H,1,10-12H2,2-4H3
InChIKeyDKERAIYEZRAYRJ-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.37
Rot. Bonds10

About methyl 2-(hydroxymethyl)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-oxohept-6-enoate

methyl 2-(hydroxymethyl)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-oxohept-6-enoate (PubChem CID 144624032) has the molecular formula C20H25F3O4S and a molecular weight of 418.48 g/mol. Its IUPAC name is methyl 2-(hydroxymethyl)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl 2-(hydroxymethyl)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-oxohept-6-enoate
PubChem CID144624032
Molecular FormulaC20H25F3O4S
Molecular Weight418.48 g/mol
Exact Mass418.14
IUPAC Namemethyl 2-(hydroxymethyl)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-oxohept-6-enoate
SMILESC=CC(=O)CC(C(CO)C(=O)OC)C(C)(C)CSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H25F3O4S/c1-5-14(25)10-17(16(11-24)18(26)27-4)19(2,3)12-28-15-8-6-13(7-9-15)20(21,22)23/h5-9,16-17,24H,1,10-12H2,2-4H3
InChIKeyDKERAIYEZRAYRJ-UHFFFAOYSA-N
XLogP4.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(hydroxymethyl)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-oxohept-6-enoate?
The IUPAC name of methyl 2-(hydroxymethyl)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-oxohept-6-enoate (CID 144624032) is methyl 2-(hydroxymethyl)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-oxohept-6-enoate.
What is the SMILES notation for methyl 2-(hydroxymethyl)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-oxohept-6-enoate?
The canonical SMILES for methyl 2-(hydroxymethyl)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-oxohept-6-enoate is C=CC(=O)CC(C(CO)C(=O)OC)C(C)(C)CSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-(hydroxymethyl)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-oxohept-6-enoate?
The InChIKey is DKERAIYEZRAYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3O4S/c1-5-14(25)10-17(16(11-24)18(26)27-4)19(2,3)12-28-15-8-6-13(7-9-15)20(21,22)23/h5-9,16-17,24H,1,10-12H2,2-4H3.
What are the key properties of methyl 2-(hydroxymethyl)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-oxohept-6-enoate?
methyl 2-(hydroxymethyl)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-oxohept-6-enoate has a molecular weight of 418.48 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(hydroxymethyl)-3-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-oxohept-6-enoate is sourced from PubChem (CID 144624032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).