(E)-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one

C21H22F4O3S — CID 19545167

About (E)-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one

(E)-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one (PubChem CID 19545167) has the molecular formula C21H22F4O3S and a molecular weight of 430.46 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
• PubChem CID: 19545167
• Molecular Formula: C21H22F4O3S
• Molecular Weight: 430.46 g/mol
• Exact Mass: 430.12
• IUPAC Name: (E)-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
• SMILES: CCCc1ccc(C(=O)/C=C/c2ccc(OC)c(COCC(F)(F)C(F)F)c2)s1
• InChI: InChI=1S/C21H22F4O3S/c1-3-4-16-7-10-19(29-16)17(26)8-5-14-6-9-18(27-2)15(11-14)12-28-13-21(24,25)20(22)23/h5-11,20H,3-4,12-13H2,1-2H3/b8-5+
• InChIKey: LDSDLBOPNZRKJA-VMPITWQZSA-N
• XLogP: 6.02
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.46
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one (CID 19545167) is (E)-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one is CCCc1ccc(C(=O)/C=C/c2ccc(OC)c(COCC(F)(F)C(F)F)c2)s1.

What is the InChIKey of (E)-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one?

The InChIKey is LDSDLBOPNZRKJA-VMPITWQZSA-N. The full InChI is InChI=1S/C21H22F4O3S/c1-3-4-16-7-10-19(29-16)17(26)8-5-14-6-9-18(27-2)15(11-14)12-28-13-21(24,25)20(22)23/h5-11,20H,3-4,12-13H2,1-2H3/b8-5+.

What are the key properties of (E)-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one?

(E)-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 430.46 g/mol, XLogP of 6.02, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19545167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).