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

C25H21Cl3O3 — CID 19562953

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

(E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 19562953) has the molecular formula C25H21Cl3O3 and a molecular weight of 475.80 g/mol. Its IUPAC name is (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
• PubChem CID: 19562953
• Molecular Formula: C25H21Cl3O3
• Molecular Weight: 475.80 g/mol
• Exact Mass: 474.06
• IUPAC Name: (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1COc1cc(C)c(Cl)c(C)c1
• InChI: InChI=1S/C25H21Cl3O3/c1-15-10-20(11-16(2)25(15)28)31-14-18-12-17(5-9-24(18)30-3)4-8-23(29)21-7-6-19(26)13-22(21)27/h4-13H,14H2,1-3H3/b8-4+
• InChIKey: VXWUTJHALAAHMX-XBXARRHUSA-N
• XLogP: 7.75
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.80
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(2,4-dichlorophenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one (CID 19562953) is (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1COc1cc(C)c(Cl)c(C)c1.

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

The InChIKey is VXWUTJHALAAHMX-XBXARRHUSA-N. The full InChI is InChI=1S/C25H21Cl3O3/c1-15-10-20(11-16(2)25(15)28)31-14-18-12-17(5-9-24(18)30-3)4-8-23(29)21-7-6-19(26)13-22(21)27/h4-13H,14H2,1-3H3/b8-4+.

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

(E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 475.80 g/mol, XLogP of 7.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 19562953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).