(E)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]prop-2-en-1-one

C31H37FN2O3 — CID 10458803

About (E)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]prop-2-en-1-one

(E)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]prop-2-en-1-one (PubChem CID 10458803) has the molecular formula C31H37FN2O3 and a molecular weight of 504.65 g/mol. Its IUPAC name is (E)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]prop-2-en-1-one
• PubChem CID: 10458803
• Molecular Formula: C31H37FN2O3
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.28
• IUPAC Name: (E)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]prop-2-en-1-one
• SMILES: Cc1cc(C)cc(-c2ccc(OCCN(C)C)c(C(=O)/C=C/c3ccc(OCCN(C)C)cc3F)c2)c1
• InChI: InChI=1S/C31H37FN2O3/c1-22-17-23(2)19-26(18-22)25-9-12-31(37-16-14-34(5)6)28(20-25)30(35)11-8-24-7-10-27(21-29(24)32)36-15-13-33(3)4/h7-12,17-21H,13-16H2,1-6H3/b11-8+
• InChIKey: AMLALKMYRPHVLN-DHZHZOJOSA-N
• XLogP: 5.89
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]prop-2-en-1-one (CID 10458803) is (E)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]prop-2-en-1-one is Cc1cc(C)cc(-c2ccc(OCCN(C)C)c(C(=O)/C=C/c3ccc(OCCN(C)C)cc3F)c2)c1.

What is the InChIKey of (E)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]prop-2-en-1-one?

The InChIKey is AMLALKMYRPHVLN-DHZHZOJOSA-N. The full InChI is InChI=1S/C31H37FN2O3/c1-22-17-23(2)19-26(18-22)25-9-12-31(37-16-14-34(5)6)28(20-25)30(35)11-8-24-7-10-27(21-29(24)32)36-15-13-33(3)4/h7-12,17-21H,13-16H2,1-6H3/b11-8+.

What are the key properties of (E)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]prop-2-en-1-one?

(E)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]prop-2-en-1-one has a molecular weight of 504.65 g/mol, XLogP of 5.89, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]prop-2-en-1-one is sourced from PubChem (CID 10458803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).