(E)-1-(4-aminophenyl)-3-[2,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]prop-2-en-1-one

C24H29NO3 — CID 18178668

About (E)-1-(4-aminophenyl)-3-[2,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]prop-2-en-1-one

(E)-1-(4-aminophenyl)-3-[2,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]prop-2-en-1-one (PubChem CID 18178668) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is (E)-1-(4-aminophenyl)-3-[2,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-aminophenyl)-3-[2,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]prop-2-en-1-one
• PubChem CID: 18178668
• Molecular Formula: C24H29NO3
• Molecular Weight: 379.50 g/mol
• Exact Mass: 379.21
• IUPAC Name: (E)-1-(4-aminophenyl)-3-[2,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]prop-2-en-1-one
• SMILES: C=CCc1cc(/C=C/C(=O)c2ccc(N)cc2)c(OC(C)C)cc1OC(C)C
• InChI: InChI=1S/C24H29NO3/c1-6-7-19-14-20(10-13-22(26)18-8-11-21(25)12-9-18)24(28-17(4)5)15-23(19)27-16(2)3/h6,8-17H,1,7,25H2,2-5H3/b13-10+
• InChIKey: QMUXPAGRESQRQR-JLHYYAGUSA-N
• XLogP: 5.47
• TPSA: 61.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.50
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-aminophenyl)-3-[2,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(4-aminophenyl)-3-[2,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]prop-2-en-1-one (CID 18178668) is (E)-1-(4-aminophenyl)-3-[2,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(4-aminophenyl)-3-[2,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(4-aminophenyl)-3-[2,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]prop-2-en-1-one is C=CCc1cc(/C=C/C(=O)c2ccc(N)cc2)c(OC(C)C)cc1OC(C)C.

What is the InChIKey of (E)-1-(4-aminophenyl)-3-[2,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]prop-2-en-1-one?

The InChIKey is QMUXPAGRESQRQR-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H29NO3/c1-6-7-19-14-20(10-13-22(26)18-8-11-21(25)12-9-18)24(28-17(4)5)15-23(19)27-16(2)3/h6,8-17H,1,7,25H2,2-5H3/b13-10+.

What are the key properties of (E)-1-(4-aminophenyl)-3-[2,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]prop-2-en-1-one?

(E)-1-(4-aminophenyl)-3-[2,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]prop-2-en-1-one has a molecular weight of 379.50 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-aminophenyl)-3-[2,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]prop-2-en-1-one is sourced from PubChem (CID 18178668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).