ethyl 6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate

C23H24FNO3 — CID 4166764

IUPACethyl 6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(F)cc2)CC1c1ccc(N(C)C)cc1
InChIInChI=1S/C23H24FNO3/c1-4-28-23(27)22-20(16-7-11-19(12-8-16)25(2)3)13-17(14-21(22)26)15-5-9-18(24)10-6-15/h5-12,14,20,22H,4,13H2,1-3H3
InChIKeyMQXLSSHNODEDQZ-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.21
Rot. Bonds5

About ethyl 6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate

ethyl 6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 4166764) has the molecular formula C23H24FNO3 and a molecular weight of 381.45 g/mol. Its IUPAC name is ethyl 6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID4166764
Molecular FormulaC23H24FNO3
Molecular Weight381.45 g/mol
Exact Mass381.17
IUPAC Nameethyl 6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2ccc(F)cc2)CC1c1ccc(N(C)C)cc1
InChIInChI=1S/C23H24FNO3/c1-4-28-23(27)22-20(16-7-11-19(12-8-16)25(2)3)13-17(14-21(22)26)15-5-9-18(24)10-6-15/h5-12,14,20,22H,4,13H2,1-3H3
InChIKeyMQXLSSHNODEDQZ-UHFFFAOYSA-N
XLogP4.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate 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 ethyl 6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 4166764) is ethyl 6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2ccc(F)cc2)CC1c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is MQXLSSHNODEDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO3/c1-4-28-23(27)22-20(16-7-11-19(12-8-16)25(2)3)13-17(14-21(22)26)15-5-9-18(24)10-6-15/h5-12,14,20,22H,4,13H2,1-3H3.
What are the key properties of ethyl 6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4166764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).