(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one

C23H22Cl2N2O3 — CID 19554662

About (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one

(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19554662) has the molecular formula C23H22Cl2N2O3 and a molecular weight of 445.35 g/mol. Its IUPAC name is (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
• PubChem CID: 19554662
• Molecular Formula: C23H22Cl2N2O3
• Molecular Weight: 445.35 g/mol
• Exact Mass: 444.10
• IUPAC Name: (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
• SMILES: CCn1cc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(Cl)cc3Cl)c2)c(C)n1
• InChI: InChI=1S/C23H22Cl2N2O3/c1-4-27-13-19(15(2)26-27)21(28)8-5-16-6-9-22(29-3)17(11-16)14-30-23-10-7-18(24)12-20(23)25/h5-13H,4,14H2,1-3H3/b8-5+
• InChIKey: BCJPCXMYVYKHAQ-VMPITWQZSA-N
• XLogP: 6.00
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.35
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one (CID 19554662) is (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one is CCn1cc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(Cl)cc3Cl)c2)c(C)n1.

What is the InChIKey of (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one?

The InChIKey is BCJPCXMYVYKHAQ-VMPITWQZSA-N. The full InChI is InChI=1S/C23H22Cl2N2O3/c1-4-27-13-19(15(2)26-27)21(28)8-5-16-6-9-22(29-3)17(11-16)14-30-23-10-7-18(24)12-20(23)25/h5-13H,4,14H2,1-3H3/b8-5+.

What are the key properties of (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one?

(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 445.35 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19554662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).