1'-[4,4-bis(4-fluorophenyl)butyl]-5-fluoro-3-methylidenespiro[1-benzofuran-2,4'-piperidine];oxalic acid

C31H30F3NO5 — CID 14281504

IUPAC1'-[4,4-bis(4-fluorophenyl)butyl]-5-fluoro-3-methylidenespiro[1-benzofuran-2,4'-piperidine];oxalic acid
SMILESC=C1c2cc(F)ccc2OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.O=C(O)C(=O)O
InChIInChI=1S/C29H28F3NO.C2H2O4/c1-20-27-19-25(32)12-13-28(27)34-29(20)14-17-33(18-15-29)16-2-3-26(21-4-8-23(30)9-5-21)22-6-10-24(31)11-7-22;3-1(4)2(5)6/h4-13,19,26H,1-3,14-18H2;(H,3,4)(H,5,6)
InChIKeyCJZLLUDONIKNGM-UHFFFAOYSA-N
MW553.58 g/mol
LogP6.11
Rot. Bonds6

About 1'-[4,4-bis(4-fluorophenyl)butyl]-5-fluoro-3-methylidenespiro[1-benzofuran-2,4'-piperidine];oxalic acid

1'-[4,4-bis(4-fluorophenyl)butyl]-5-fluoro-3-methylidenespiro[1-benzofuran-2,4'-piperidine];oxalic acid (PubChem CID 14281504) has the molecular formula C31H30F3NO5 and a molecular weight of 553.58 g/mol. Its IUPAC name is 1'-[4,4-bis(4-fluorophenyl)butyl]-5-fluoro-3-methylidenespiro[1-benzofuran-2,4'-piperidine];oxalic acid.

Molecular Properties

Compound Name1'-[4,4-bis(4-fluorophenyl)butyl]-5-fluoro-3-methylidenespiro[1-benzofuran-2,4'-piperidine];oxalic acid
PubChem CID14281504
Molecular FormulaC31H30F3NO5
Molecular Weight553.58 g/mol
Exact Mass553.21
IUPAC Name1'-[4,4-bis(4-fluorophenyl)butyl]-5-fluoro-3-methylidenespiro[1-benzofuran-2,4'-piperidine];oxalic acid
SMILESC=C1c2cc(F)ccc2OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.O=C(O)C(=O)O
InChIInChI=1S/C29H28F3NO.C2H2O4/c1-20-27-19-25(32)12-13-28(27)34-29(20)14-17-33(18-15-29)16-2-3-26(21-4-8-23(30)9-5-21)22-6-10-24(31)11-7-22;3-1(4)2(5)6/h4-13,19,26H,1-3,14-18H2;(H,3,4)(H,5,6)
InChIKeyCJZLLUDONIKNGM-UHFFFAOYSA-N
XLogP6.11
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.58
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-[4,4-bis(4-fluorophenyl)butyl]-5-fluoro-3-methylidenespiro[1-benzofuran-2,4'-piperidine];oxalic acid?
The IUPAC name of 1'-[4,4-bis(4-fluorophenyl)butyl]-5-fluoro-3-methylidenespiro[1-benzofuran-2,4'-piperidine];oxalic acid (CID 14281504) is 1'-[4,4-bis(4-fluorophenyl)butyl]-5-fluoro-3-methylidenespiro[1-benzofuran-2,4'-piperidine];oxalic acid.
What is the SMILES notation for 1'-[4,4-bis(4-fluorophenyl)butyl]-5-fluoro-3-methylidenespiro[1-benzofuran-2,4'-piperidine];oxalic acid?
The canonical SMILES for 1'-[4,4-bis(4-fluorophenyl)butyl]-5-fluoro-3-methylidenespiro[1-benzofuran-2,4'-piperidine];oxalic acid is C=C1c2cc(F)ccc2OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.O=C(O)C(=O)O.
What is the InChIKey of 1'-[4,4-bis(4-fluorophenyl)butyl]-5-fluoro-3-methylidenespiro[1-benzofuran-2,4'-piperidine];oxalic acid?
The InChIKey is CJZLLUDONIKNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3NO.C2H2O4/c1-20-27-19-25(32)12-13-28(27)34-29(20)14-17-33(18-15-29)16-2-3-26(21-4-8-23(30)9-5-21)22-6-10-24(31)11-7-22;3-1(4)2(5)6/h4-13,19,26H,1-3,14-18H2;(H,3,4)(H,5,6).
What are the key properties of 1'-[4,4-bis(4-fluorophenyl)butyl]-5-fluoro-3-methylidenespiro[1-benzofuran-2,4'-piperidine];oxalic acid?
1'-[4,4-bis(4-fluorophenyl)butyl]-5-fluoro-3-methylidenespiro[1-benzofuran-2,4'-piperidine];oxalic acid has a molecular weight of 553.58 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4,4-bis(4-fluorophenyl)butyl]-5-fluoro-3-methylidenespiro[1-benzofuran-2,4'-piperidine];oxalic acid is sourced from PubChem (CID 14281504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).