(E)-3-(1,3-benzodioxol-5-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one

C28H27NO4 — CID 6436787

About (E)-3-(1,3-benzodioxol-5-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one (PubChem CID 6436787) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(1,3-benzodioxol-5-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
• PubChem CID: 6436787
• Molecular Formula: C28H27NO4
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.19
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
• SMILES: O=C(/C(=C/c1ccc2c(c1)OCO2)c1ccccc1)c1ccc(OCCN2CCCC2)cc1
• InChI: InChI=1S/C28H27NO4/c30-28(23-9-11-24(12-10-23)31-17-16-29-14-4-5-15-29)25(22-6-2-1-3-7-22)18-21-8-13-26-27(19-21)33-20-32-26/h1-3,6-13,18-19H,4-5,14-17,20H2/b25-18+
• InChIKey: LFXXYWDJQRZCLJ-XIEYBQDHSA-N
• XLogP: 5.31
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one (CID 6436787) is (E)-3-(1,3-benzodioxol-5-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one is O=C(/C(=C/c1ccc2c(c1)OCO2)c1ccccc1)c1ccc(OCCN2CCCC2)cc1.

What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one?

The InChIKey is LFXXYWDJQRZCLJ-XIEYBQDHSA-N. The full InChI is InChI=1S/C28H27NO4/c30-28(23-9-11-24(12-10-23)31-17-16-29-14-4-5-15-29)25(22-6-2-1-3-7-22)18-21-8-13-26-27(19-21)33-20-32-26/h1-3,6-13,18-19H,4-5,14-17,20H2/b25-18+.

What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one?

(E)-3-(1,3-benzodioxol-5-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one has a molecular weight of 441.53 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1,3-benzodioxol-5-yl)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 6436787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).