(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one

C23H20ClFO3S — CID 19556895

About (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one

(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one (PubChem CID 19556895) has the molecular formula C23H20ClFO3S and a molecular weight of 430.93 g/mol. Its IUPAC name is (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
• PubChem CID: 19556895
• Molecular Formula: C23H20ClFO3S
• Molecular Weight: 430.93 g/mol
• Exact Mass: 430.08
• IUPAC Name: (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2cc(C)sc2C)cc1COc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C23H20ClFO3S/c1-14-10-19(15(2)29-14)22(26)8-4-16-5-9-23(27-3)17(11-16)13-28-18-6-7-21(25)20(24)12-18/h4-12H,13H2,1-3H3/b8-4+
• InChIKey: SNONDVQGZKLYAO-XBXARRHUSA-N
• XLogP: 6.64
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.93
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one (CID 19556895) is (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cc(C)sc2C)cc1COc1ccc(F)c(Cl)c1.

What is the InChIKey of (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?

The InChIKey is SNONDVQGZKLYAO-XBXARRHUSA-N. The full InChI is InChI=1S/C23H20ClFO3S/c1-14-10-19(15(2)29-14)22(26)8-4-16-5-9-23(27-3)17(11-16)13-28-18-6-7-21(25)20(24)12-18/h4-12H,13H2,1-3H3/b8-4+.

What are the key properties of (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?

(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one has a molecular weight of 430.93 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19556895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).