3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]propanoic acid

C30H30FNO3 — CID 58230552

IUPAC3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1F
InChIInChI=1S/C30H30FNO3/c31-28-19-26(11-9-25(28)10-12-29(33)34)35-21-23-7-5-22(6-8-23)20-32-17-15-30(16-18-32)14-13-24-3-1-2-4-27(24)30/h1-9,11,13-14,19H,10,12,15-18,20-21H2,(H,33,34)
InChIKeyZINQKEIMTDJCFG-UHFFFAOYSA-N
MW471.57 g/mol
LogP5.98
Rot. Bonds8

About 3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]propanoic acid

3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 58230552) has the molecular formula C30H30FNO3 and a molecular weight of 471.57 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID58230552
Molecular FormulaC30H30FNO3
Molecular Weight471.57 g/mol
Exact Mass471.22
IUPAC Name3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1F
InChIInChI=1S/C30H30FNO3/c31-28-19-26(11-9-25(28)10-12-29(33)34)35-21-23-7-5-22(6-8-23)20-32-17-15-30(16-18-32)14-13-24-3-1-2-4-27(24)30/h1-9,11,13-14,19H,10,12,15-18,20-21H2,(H,33,34)
InChIKeyZINQKEIMTDJCFG-UHFFFAOYSA-N
XLogP5.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]propanoic acid (CID 58230552) is 3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1F.
What is the InChIKey of 3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is ZINQKEIMTDJCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FNO3/c31-28-19-26(11-9-25(28)10-12-29(33)34)35-21-23-7-5-22(6-8-23)20-32-17-15-30(16-18-32)14-13-24-3-1-2-4-27(24)30/h1-9,11,13-14,19H,10,12,15-18,20-21H2,(H,33,34).
What are the key properties of 3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]propanoic acid?
3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 471.57 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 58230552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).