3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one

C19H16Cl2N2O3 — CID 4867170

About 3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one

3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 4867170) has the molecular formula C19H16Cl2N2O3 and a molecular weight of 391.25 g/mol. Its IUPAC name is 3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
• PubChem CID: 4867170
• Molecular Formula: C19H16Cl2N2O3
• Molecular Weight: 391.25 g/mol
• Exact Mass: 390.05
• IUPAC Name: 3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
• SMILES: Cc1c(C(=O)C=Cc2ccc(COc3cccc(Cl)c3Cl)o2)cnn1C
• InChI: InChI=1S/C19H16Cl2N2O3/c1-12-15(10-22-23(12)2)17(24)9-8-13-6-7-14(26-13)11-25-18-5-3-4-16(20)19(18)21/h3-10H,11H2,1-2H3
• InChIKey: LVOAXCKTLCEKGV-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 57.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.25
LogP ≤ 5	5.10
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 3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?

The IUPAC name of 3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one (CID 4867170) is 3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one.

What is the SMILES notation for 3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?

The canonical SMILES for 3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one is Cc1c(C(=O)C=Cc2ccc(COc3cccc(Cl)c3Cl)o2)cnn1C.

What is the InChIKey of 3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?

The InChIKey is LVOAXCKTLCEKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3/c1-12-15(10-22-23(12)2)17(24)9-8-13-6-7-14(26-13)11-25-18-5-3-4-16(20)19(18)21/h3-10H,11H2,1-2H3.

What are the key properties of 3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?

3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 391.25 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 4867170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).