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

C22H18Cl2O3S — CID 19555382

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

(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one (PubChem CID 19555382) has the molecular formula C22H18Cl2O3S and a molecular weight of 433.36 g/mol. Its IUPAC name is (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
• PubChem CID: 19555382
• Molecular Formula: C22H18Cl2O3S
• Molecular Weight: 433.36 g/mol
• Exact Mass: 432.04
• IUPAC Name: (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1COc1ccc(Cl)cc1C
• InChI: InChI=1S/C22H18Cl2O3S/c1-14-11-17(23)5-8-19(14)27-13-16-12-15(4-7-20(16)26-2)3-6-18(25)21-9-10-22(24)28-21/h3-12H,13H2,1-2H3/b6-3+
• InChIKey: YZFVGALWTJTRRS-ZZXKWVIFSA-N
• XLogP: 6.85
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.36
LogP ≤ 5	6.85
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-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one (CID 19555382) is (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1COc1ccc(Cl)cc1C.

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

The InChIKey is YZFVGALWTJTRRS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C22H18Cl2O3S/c1-14-11-17(23)5-8-19(14)27-13-16-12-15(4-7-20(16)26-2)3-6-18(25)21-9-10-22(24)28-21/h3-12H,13H2,1-2H3/b6-3+.

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

(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one has a molecular weight of 433.36 g/mol, XLogP of 6.85, 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-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19555382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).