1-[4-(diethylamino)-2-phenylmethoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

C31H33NO5 — CID 68555395

About 1-[4-(diethylamino)-2-phenylmethoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

1-[4-(diethylamino)-2-phenylmethoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 68555395) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is 1-[4-(diethylamino)-2-phenylmethoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

• Compound Name: 1-[4-(diethylamino)-2-phenylmethoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
• PubChem CID: 68555395
• Molecular Formula: C31H33NO5
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.24
• IUPAC Name: 1-[4-(diethylamino)-2-phenylmethoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
• SMILES: CCN(CC)c1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)c(OCc2ccccc2)c1
• InChI: InChI=1S/C31H33NO5/c1-4-32(5-2)26-15-13-25(30(20-26)37-22-24-9-7-6-8-10-24)14-17-28(34)21-27(33)16-11-23-12-18-29(35)31(19-23)36-3/h6-20,35H,4-5,21-22H2,1-3H3
• InChIKey: HYVVRGGAVUVMCU-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-phenylmethoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?

The IUPAC name of 1-[4-(diethylamino)-2-phenylmethoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione (CID 68555395) is 1-[4-(diethylamino)-2-phenylmethoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.

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

The canonical SMILES for 1-[4-(diethylamino)-2-phenylmethoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione is CCN(CC)c1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)c(OCc2ccccc2)c1.

What is the InChIKey of 1-[4-(diethylamino)-2-phenylmethoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?

The InChIKey is HYVVRGGAVUVMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO5/c1-4-32(5-2)26-15-13-25(30(20-26)37-22-24-9-7-6-8-10-24)14-17-28(34)21-27(33)16-11-23-12-18-29(35)31(19-23)36-3/h6-20,35H,4-5,21-22H2,1-3H3.

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

1-[4-(diethylamino)-2-phenylmethoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 499.61 g/mol, XLogP of 6.08, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(diethylamino)-2-phenylmethoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68555395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).