Brilanestrant

C26H20ClFN2O2 — CID 56941241

IUPAC(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/C1=CC=C(C=C1)/C=C/C(=O)O)\C2=CC3=C(C=C2)NN=C3)/C4=C(C=C(C=C4)F)Cl
InChIInChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+
InChIKeyBURHGPHDEVGCEZ-KJGLQBJMSA-N
MW446.90 g/mol
LogP7.40
Rot. Bonds6

About Brilanestrant

Brilanestrant (PubChem CID 56941241) has the molecular formula C26H20ClFN2O2 and a molecular weight of 446.90 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound NameBrilanestrant
PubChem CID56941241
Molecular FormulaC26H20ClFN2O2
Molecular Weight446.90 g/mol
Exact Mass446.12
IUPAC Name(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/C1=CC=C(C=C1)/C=C/C(=O)O)\C2=CC3=C(C=C2)NN=C3)/C4=C(C=C(C=C4)F)Cl
InChIInChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+
InChIKeyBURHGPHDEVGCEZ-KJGLQBJMSA-N
XLogP7.40
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity719

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.90
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze Brilanestrant 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 Brilanestrant?
The IUPAC name of Brilanestrant (CID 56941241) is (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for Brilanestrant?
The canonical SMILES for Brilanestrant is CC/C(=C(/C1=CC=C(C=C1)/C=C/C(=O)O)\C2=CC3=C(C=C2)NN=C3)/C4=C(C=C(C=C4)F)Cl.
What is the InChIKey of Brilanestrant?
The InChIKey is BURHGPHDEVGCEZ-KJGLQBJMSA-N. The full InChI is InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+.
What are the key properties of Brilanestrant?
Brilanestrant has a molecular weight of 446.90 g/mol, XLogP of 7.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Brilanestrant is sourced from PubChem (CID 56941241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).