(E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]prop-2-en-1-one

C26H24N2O3 — CID 19543398

About (E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]prop-2-en-1-one

(E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]prop-2-en-1-one (PubChem CID 19543398) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]prop-2-en-1-one
• PubChem CID: 19543398
• Molecular Formula: C26H24N2O3
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.18
• IUPAC Name: (E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]prop-2-en-1-one
• SMILES: CCn1cc(C(=O)/C=C/c2ccc(OC)c(COc3ccc4ccccc4c3)c2)cn1
• InChI: InChI=1S/C26H24N2O3/c1-3-28-17-23(16-27-28)25(29)12-8-19-9-13-26(30-2)22(14-19)18-31-24-11-10-20-6-4-5-7-21(20)15-24/h4-17H,3,18H2,1-2H3/b12-8+
• InChIKey: VUFIXWWXYURNRM-XYOKQWHBSA-N
• XLogP: 5.54
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	5.54
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)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]prop-2-en-1-one (CID 19543398) is (E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]prop-2-en-1-one is CCn1cc(C(=O)/C=C/c2ccc(OC)c(COc3ccc4ccccc4c3)c2)cn1.

What is the InChIKey of (E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]prop-2-en-1-one?

The InChIKey is VUFIXWWXYURNRM-XYOKQWHBSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-3-28-17-23(16-27-28)25(29)12-8-19-9-13-26(30-2)22(14-19)18-31-24-11-10-20-6-4-5-7-21(20)15-24/h4-17H,3,18H2,1-2H3/b12-8+.

What are the key properties of (E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]prop-2-en-1-one?

(E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]prop-2-en-1-one has a molecular weight of 412.49 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19543398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).