1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

C26H31NO4 — CID 68556126

About 1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 68556126) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

• Compound Name: 1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
• PubChem CID: 68556126
• Molecular Formula: C26H31NO4
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.23
• IUPAC Name: 1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
• SMILES: CCN(CC)c1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)c(OC(C)C)c1
• InChI: InChI=1S/C26H31NO4/c1-5-27(6-2)22-12-10-21(26(17-22)31-19(3)4)11-16-25(30)18-24(29)15-9-20-7-13-23(28)14-8-20/h7-17,19,28H,5-6,18H2,1-4H3
• InChIKey: QRAQCLBRTICTBY-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?

The IUPAC name of 1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 68556126) is 1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

What is the SMILES notation for 1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?

The canonical SMILES for 1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is CCN(CC)c1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)c(OC(C)C)c1.

What is the InChIKey of 1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?

The InChIKey is QRAQCLBRTICTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-5-27(6-2)22-12-10-21(26(17-22)31-19(3)4)11-16-25(30)18-24(29)15-9-20-7-13-23(28)14-8-20/h7-17,19,28H,5-6,18H2,1-4H3.

What are the key properties of 1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?

1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 421.54 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(diethylamino)-2-propan-2-yloxyphenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68556126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).