(E)-1-(4-prop-2-enoxyphenyl)-3-(5-prop-2-enyl-2,4-dipropoxyphenyl)prop-2-en-1-one

C27H32O4 — CID 18178519

About (E)-1-(4-prop-2-enoxyphenyl)-3-(5-prop-2-enyl-2,4-dipropoxyphenyl)prop-2-en-1-one

(E)-1-(4-prop-2-enoxyphenyl)-3-(5-prop-2-enyl-2,4-dipropoxyphenyl)prop-2-en-1-one (PubChem CID 18178519) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is (E)-1-(4-prop-2-enoxyphenyl)-3-(5-prop-2-enyl-2,4-dipropoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-prop-2-enoxyphenyl)-3-(5-prop-2-enyl-2,4-dipropoxyphenyl)prop-2-en-1-one
• PubChem CID: 18178519
• Molecular Formula: C27H32O4
• Molecular Weight: 420.55 g/mol
• Exact Mass: 420.23
• IUPAC Name: (E)-1-(4-prop-2-enoxyphenyl)-3-(5-prop-2-enyl-2,4-dipropoxyphenyl)prop-2-en-1-one
• SMILES: C=CCOc1ccc(C(=O)/C=C/c2cc(CC=C)c(OCCC)cc2OCCC)cc1
• InChI: InChI=1S/C27H32O4/c1-5-9-22-19-23(27(31-18-8-4)20-26(22)30-17-7-3)12-15-25(28)21-10-13-24(14-11-21)29-16-6-2/h5-6,10-15,19-20H,1-2,7-9,16-18H2,3-4H3/b15-12+
• InChIKey: NVGBGYGLBNLXIN-NTCAYCPXSA-N
• XLogP: 6.45
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.55
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-prop-2-enoxyphenyl)-3-(5-prop-2-enyl-2,4-dipropoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-(4-prop-2-enoxyphenyl)-3-(5-prop-2-enyl-2,4-dipropoxyphenyl)prop-2-en-1-one (CID 18178519) is (E)-1-(4-prop-2-enoxyphenyl)-3-(5-prop-2-enyl-2,4-dipropoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-(4-prop-2-enoxyphenyl)-3-(5-prop-2-enyl-2,4-dipropoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-(4-prop-2-enoxyphenyl)-3-(5-prop-2-enyl-2,4-dipropoxyphenyl)prop-2-en-1-one is C=CCOc1ccc(C(=O)/C=C/c2cc(CC=C)c(OCCC)cc2OCCC)cc1.

What is the InChIKey of (E)-1-(4-prop-2-enoxyphenyl)-3-(5-prop-2-enyl-2,4-dipropoxyphenyl)prop-2-en-1-one?

The InChIKey is NVGBGYGLBNLXIN-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H32O4/c1-5-9-22-19-23(27(31-18-8-4)20-26(22)30-17-7-3)12-15-25(28)21-10-13-24(14-11-21)29-16-6-2/h5-6,10-15,19-20H,1-2,7-9,16-18H2,3-4H3/b15-12+.

What are the key properties of (E)-1-(4-prop-2-enoxyphenyl)-3-(5-prop-2-enyl-2,4-dipropoxyphenyl)prop-2-en-1-one?

(E)-1-(4-prop-2-enoxyphenyl)-3-(5-prop-2-enyl-2,4-dipropoxyphenyl)prop-2-en-1-one has a molecular weight of 420.55 g/mol, XLogP of 6.45, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-prop-2-enoxyphenyl)-3-(5-prop-2-enyl-2,4-dipropoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 18178519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).