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

C28H24ClNO3 — CID 19559330

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

(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one (PubChem CID 19559330) has the molecular formula C28H24ClNO3 and a molecular weight of 457.96 g/mol. Its IUPAC name is (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
• PubChem CID: 19559330
• Molecular Formula: C28H24ClNO3
• Molecular Weight: 457.96 g/mol
• Exact Mass: 457.14
• IUPAC Name: (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2cccc(-n3cccc3)c2)cc1COc1ccc(Cl)cc1C
• InChI: InChI=1S/C28H24ClNO3/c1-20-16-24(29)10-13-27(20)33-19-23-17-21(9-12-28(23)32-2)8-11-26(31)22-6-5-7-25(18-22)30-14-3-4-15-30/h3-18H,19H2,1-2H3/b11-8+
• InChIKey: RFNUENJAYLCZFI-DHZHZOJOSA-N
• XLogP: 6.92
• TPSA: 40.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.96
LogP ≤ 5	6.92
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-(3-pyrrol-1-ylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one (CID 19559330) is (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(-n3cccc3)c2)cc1COc1ccc(Cl)cc1C.

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

The InChIKey is RFNUENJAYLCZFI-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H24ClNO3/c1-20-16-24(29)10-13-27(20)33-19-23-17-21(9-12-28(23)32-2)8-11-26(31)22-6-5-7-25(18-22)30-14-3-4-15-30/h3-18H,19H2,1-2H3/b11-8+.

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

(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 457.96 g/mol, XLogP of 6.92, 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-(3-pyrrol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19559330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).