but-2-enedioic acid;1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl]butan-1-one

C32H31F2NO5S — CID 70532162

IUPACbut-2-enedioic acid;1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl]butan-1-one
SMILESO=C(CCCN1CCC2(CC1)SC(c1ccc(F)cc1)c1ccccc12)c1ccc(F)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C28H27F2NOS.C4H4O4/c29-22-11-7-20(8-12-22)26(32)6-3-17-31-18-15-28(16-19-31)25-5-2-1-4-24(25)27(33-28)21-9-13-23(30)14-10-21;5-3(6)1-2-4(7)8/h1-2,4-5,7-14,27H,3,6,15-19H2;1-2H,(H,5,6)(H,7,8)
InChIKeyIOLSEINCWSLXSW-UHFFFAOYSA-N
MW579.67 g/mol
LogP6.47
Rot. Bonds8

About but-2-enedioic acid;1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl]butan-1-one

but-2-enedioic acid;1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl]butan-1-one (PubChem CID 70532162) has the molecular formula C32H31F2NO5S and a molecular weight of 579.67 g/mol. Its IUPAC name is but-2-enedioic acid;1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl]butan-1-one.

Molecular Properties

Compound Namebut-2-enedioic acid;1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl]butan-1-one
PubChem CID70532162
Molecular FormulaC32H31F2NO5S
Molecular Weight579.67 g/mol
Exact Mass579.19
IUPAC Namebut-2-enedioic acid;1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl]butan-1-one
SMILESO=C(CCCN1CCC2(CC1)SC(c1ccc(F)cc1)c1ccccc12)c1ccc(F)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C28H27F2NOS.C4H4O4/c29-22-11-7-20(8-12-22)26(32)6-3-17-31-18-15-28(16-19-31)25-5-2-1-4-24(25)27(33-28)21-9-13-23(30)14-10-21;5-3(6)1-2-4(7)8/h1-2,4-5,7-14,27H,3,6,15-19H2;1-2H,(H,5,6)(H,7,8)
InChIKeyIOLSEINCWSLXSW-UHFFFAOYSA-N
XLogP6.47
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze but-2-enedioic acid;1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl]butan-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

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl]butan-1-one?
The IUPAC name of but-2-enedioic acid;1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl]butan-1-one (CID 70532162) is but-2-enedioic acid;1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl]butan-1-one.
What is the SMILES notation for but-2-enedioic acid;1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl]butan-1-one?
The canonical SMILES for but-2-enedioic acid;1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl]butan-1-one is O=C(CCCN1CCC2(CC1)SC(c1ccc(F)cc1)c1ccccc12)c1ccc(F)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl]butan-1-one?
The InChIKey is IOLSEINCWSLXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2NOS.C4H4O4/c29-22-11-7-20(8-12-22)26(32)6-3-17-31-18-15-28(16-19-31)25-5-2-1-4-24(25)27(33-28)21-9-13-23(30)14-10-21;5-3(6)1-2-4(7)8/h1-2,4-5,7-14,27H,3,6,15-19H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl]butan-1-one?
but-2-enedioic acid;1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl]butan-1-one has a molecular weight of 579.67 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl]butan-1-one is sourced from PubChem (CID 70532162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).