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

C23H20Cl2O3S — CID 19555288

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

(E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one (PubChem CID 19555288) has the molecular formula C23H20Cl2O3S and a molecular weight of 447.38 g/mol. Its IUPAC name is (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
• PubChem CID: 19555288
• Molecular Formula: C23H20Cl2O3S
• Molecular Weight: 447.38 g/mol
• Exact Mass: 446.05
• IUPAC Name: (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1COc1cc(C)c(Cl)c(C)c1
• InChI: InChI=1S/C23H20Cl2O3S/c1-14-10-18(11-15(2)23(14)25)28-13-17-12-16(5-7-20(17)27-3)4-6-19(26)21-8-9-22(24)29-21/h4-12H,13H2,1-3H3/b6-4+
• InChIKey: LKCYLMMLHRKIMJ-GQCTYLIASA-N
• XLogP: 7.16
• 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	447.38
LogP ≤ 5	7.16
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-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one (CID 19555288) is (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1COc1cc(C)c(Cl)c(C)c1.

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

The InChIKey is LKCYLMMLHRKIMJ-GQCTYLIASA-N. The full InChI is InChI=1S/C23H20Cl2O3S/c1-14-10-18(11-15(2)23(14)25)28-13-17-12-16(5-7-20(17)27-3)4-6-19(26)21-8-9-22(24)29-21/h4-12H,13H2,1-3H3/b6-4+.

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

(E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one has a molecular weight of 447.38 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19555288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).