methyl 4-[3-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)propanoyl]benzoate

C27H28FNO3 — CID 143696037

IUPACmethyl 4-[3-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)propanoyl]benzoate
SMILESCCN(CC)c1ccc(CC(C(=O)c2ccc(C(=O)OC)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H28FNO3/c1-4-29(5-2)24-16-6-19(7-17-24)18-25(20-12-14-23(28)15-13-20)26(30)21-8-10-22(11-9-21)27(31)32-3/h6-17,25H,4-5,18H2,1-3H3
InChIKeyLFCGLDFPXVPLJH-UHFFFAOYSA-N
MW433.52 g/mol
LogP5.67
Rot. Bonds9

About methyl 4-[3-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)propanoyl]benzoate

methyl 4-[3-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)propanoyl]benzoate (PubChem CID 143696037) has the molecular formula C27H28FNO3 and a molecular weight of 433.52 g/mol. Its IUPAC name is methyl 4-[3-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)propanoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)propanoyl]benzoate
PubChem CID143696037
Molecular FormulaC27H28FNO3
Molecular Weight433.52 g/mol
Exact Mass433.21
IUPAC Namemethyl 4-[3-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)propanoyl]benzoate
SMILESCCN(CC)c1ccc(CC(C(=O)c2ccc(C(=O)OC)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H28FNO3/c1-4-29(5-2)24-16-6-19(7-17-24)18-25(20-12-14-23(28)15-13-20)26(30)21-8-10-22(11-9-21)27(31)32-3/h6-17,25H,4-5,18H2,1-3H3
InChIKeyLFCGLDFPXVPLJH-UHFFFAOYSA-N
XLogP5.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze methyl 4-[3-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)propanoyl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)propanoyl]benzoate?
The IUPAC name of methyl 4-[3-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)propanoyl]benzoate (CID 143696037) is methyl 4-[3-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)propanoyl]benzoate.
What is the SMILES notation for methyl 4-[3-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)propanoyl]benzoate?
The canonical SMILES for methyl 4-[3-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)propanoyl]benzoate is CCN(CC)c1ccc(CC(C(=O)c2ccc(C(=O)OC)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[3-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)propanoyl]benzoate?
The InChIKey is LFCGLDFPXVPLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO3/c1-4-29(5-2)24-16-6-19(7-17-24)18-25(20-12-14-23(28)15-13-20)26(30)21-8-10-22(11-9-21)27(31)32-3/h6-17,25H,4-5,18H2,1-3H3.
What are the key properties of methyl 4-[3-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)propanoyl]benzoate?
methyl 4-[3-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)propanoyl]benzoate has a molecular weight of 433.52 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)propanoyl]benzoate is sourced from PubChem (CID 143696037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).