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

C27H28FNO2 — CID 69218969

IUPAC3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCc1cc(C)cc(-c2ccc(OCCN(C)C)c(C=CC(=O)c3ccc(F)cc3)c2)c1
InChIInChI=1S/C27H28FNO2/c1-19-15-20(2)17-24(16-19)22-8-12-27(31-14-13-29(3)4)23(18-22)7-11-26(30)21-5-9-25(28)10-6-21/h5-12,15-18H,13-14H2,1-4H3
InChIKeyPILDGSZSLZABAJ-UHFFFAOYSA-N
MW417.52 g/mol
LogP5.95
Rot. Bonds8

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

3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 69218969) has the molecular formula C27H28FNO2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID69218969
Molecular FormulaC27H28FNO2
Molecular Weight417.52 g/mol
Exact Mass417.21
IUPAC Name3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCc1cc(C)cc(-c2ccc(OCCN(C)C)c(C=CC(=O)c3ccc(F)cc3)c2)c1
InChIInChI=1S/C27H28FNO2/c1-19-15-20(2)17-24(16-19)22-8-12-27(31-14-13-29(3)4)23(18-22)7-11-26(30)21-5-9-25(28)10-6-21/h5-12,15-18H,13-14H2,1-4H3
InChIKeyPILDGSZSLZABAJ-UHFFFAOYSA-N
XLogP5.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
CID 11786490
3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 69218021
(E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 11238797
N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide
CID 69215253
(E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 11399261
1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
CID 69216160
(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
1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 69218165
(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[2-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
CID 11157707
2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium
CID 11421556
2-[2-[(E)-3-(4-aminophenyl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)phenoxy]ethyl-trimethylazanium iodide
CID 11421555
3-(4-aminophenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
CID 69217555

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one (CID 69218969) is 3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one is Cc1cc(C)cc(-c2ccc(OCCN(C)C)c(C=CC(=O)c3ccc(F)cc3)c2)c1.
What is the InChIKey of 3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is PILDGSZSLZABAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO2/c1-19-15-20(2)17-24(16-19)22-8-12-27(31-14-13-29(3)4)23(18-22)7-11-26(30)21-5-9-25(28)10-6-21/h5-12,15-18H,13-14H2,1-4H3.
What are the key properties of 3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 417.52 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 69218969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).