1-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

C31H33NO5 — CID 68553688

About 1-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

1-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 68553688) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is 1-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

• Compound Name: 1-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
• PubChem CID: 68553688
• Molecular Formula: C31H33NO5
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.24
• IUPAC Name: 1-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
• SMILES: CCN(CC)c1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)c(OCc2ccc(OC)cc2)c1
• InChI: InChI=1S/C31H33NO5/c1-4-32(5-2)26-13-11-25(31(20-26)37-22-24-9-18-30(36-3)19-10-24)12-17-29(35)21-28(34)16-8-23-6-14-27(33)15-7-23/h6-20,33H,4-5,21-22H2,1-3H3
• InChIKey: GZBGLPYGOLSTJU-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-[(4-methoxyphenyl)methoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?

The IUPAC name of 1-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 68553688) is 1-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

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

The canonical SMILES for 1-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is CCN(CC)c1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)c(OCc2ccc(OC)cc2)c1.

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

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

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

1-[4-(diethylamino)-2-[(4-methoxyphenyl)methoxy]phenyl]-7-(4-hydroxyphenyl)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-[(4-methoxyphenyl)methoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68553688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).