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

C25H23ClO4 — CID 19567027

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

(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 19567027) has the molecular formula C25H23ClO4 and a molecular weight of 422.91 g/mol. Its IUPAC name is (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 19567027
• Molecular Formula: C25H23ClO4
• Molecular Weight: 422.91 g/mol
• Exact Mass: 422.13
• IUPAC Name: (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccccc2OC)cc1COc1ccc(Cl)cc1C
• InChI: InChI=1S/C25H23ClO4/c1-17-14-20(26)10-13-23(17)30-16-19-15-18(9-12-24(19)28-2)8-11-22(27)21-6-4-5-7-25(21)29-3/h4-15H,16H2,1-3H3/b11-8+
• InChIKey: XUHBPNRDOWCCHD-DHZHZOJOSA-N
• XLogP: 6.14
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.91
LogP ≤ 5	6.14
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-(2-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one (CID 19567027) is (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccccc2OC)cc1COc1ccc(Cl)cc1C.

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

The InChIKey is XUHBPNRDOWCCHD-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H23ClO4/c1-17-14-20(26)10-13-23(17)30-16-19-15-18(9-12-24(19)28-2)8-11-22(27)21-6-4-5-7-25(21)29-3/h4-15H,16H2,1-3H3/b11-8+.

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

(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 422.91 g/mol, XLogP of 6.14, 8 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-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19567027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).