(E)-1-[4-[4-(diethylamino)butoxy]-2,6-dihydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one

C31H46N2O5 — CID 162665033

About (E)-1-[4-[4-(diethylamino)butoxy]-2,6-dihydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one

(E)-1-[4-[4-(diethylamino)butoxy]-2,6-dihydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one (PubChem CID 162665033) has the molecular formula C31H46N2O5 and a molecular weight of 526.72 g/mol. Its IUPAC name is (E)-1-[4-[4-(diethylamino)butoxy]-2,6-dihydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[4-(diethylamino)butoxy]-2,6-dihydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one
• PubChem CID: 162665033
• Molecular Formula: C31H46N2O5
• Molecular Weight: 526.72 g/mol
• Exact Mass: 526.34
• IUPAC Name: (E)-1-[4-[4-(diethylamino)butoxy]-2,6-dihydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one
• SMILES: CCN(CC)CCCCOc1ccc(/C=C/C(=O)c2c(O)cc(OCCCCN(CC)CC)cc2O)cc1
• InChI: InChI=1S/C31H46N2O5/c1-5-32(6-2)19-9-11-21-37-26-16-13-25(14-17-26)15-18-28(34)31-29(35)23-27(24-30(31)36)38-22-12-10-20-33(7-3)8-4/h13-18,23-24,35-36H,5-12,19-22H2,1-4H3/b18-15+
• InChIKey: OGHSLHAXPVLHBD-OBGWFSINSA-N
• XLogP: 6.00
• TPSA: 82.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.72
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-(diethylamino)butoxy]-2,6-dihydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[4-(diethylamino)butoxy]-2,6-dihydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one (CID 162665033) is (E)-1-[4-[4-(diethylamino)butoxy]-2,6-dihydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[4-(diethylamino)butoxy]-2,6-dihydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[4-(diethylamino)butoxy]-2,6-dihydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one is CCN(CC)CCCCOc1ccc(/C=C/C(=O)c2c(O)cc(OCCCCN(CC)CC)cc2O)cc1.

What is the InChIKey of (E)-1-[4-[4-(diethylamino)butoxy]-2,6-dihydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one?

The InChIKey is OGHSLHAXPVLHBD-OBGWFSINSA-N. The full InChI is InChI=1S/C31H46N2O5/c1-5-32(6-2)19-9-11-21-37-26-16-13-25(14-17-26)15-18-28(34)31-29(35)23-27(24-30(31)36)38-22-12-10-20-33(7-3)8-4/h13-18,23-24,35-36H,5-12,19-22H2,1-4H3/b18-15+.

What are the key properties of (E)-1-[4-[4-(diethylamino)butoxy]-2,6-dihydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one?

(E)-1-[4-[4-(diethylamino)butoxy]-2,6-dihydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one has a molecular weight of 526.72 g/mol, XLogP of 6.00, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[4-(diethylamino)butoxy]-2,6-dihydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 162665033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).