1-(4-fluorophenyl)-4-(5-methoxy-1-phenylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butan-1-one

C29H30FNO3 — CID 90672485

IUPAC1-(4-fluorophenyl)-4-(5-methoxy-1-phenylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butan-1-one
SMILESCOc1ccc2c(c1)C1(CCN(CCCC(=O)c3ccc(F)cc3)CC1)OC2c1ccccc1
InChIInChI=1S/C29H30FNO3/c1-33-24-13-14-25-26(20-24)29(34-28(25)22-6-3-2-4-7-22)15-18-31(19-16-29)17-5-8-27(32)21-9-11-23(30)12-10-21/h2-4,6-7,9-14,20,28H,5,8,15-19H2,1H3
InChIKeyGFKBEZFEEPCAPF-UHFFFAOYSA-N
MW459.56 g/mol
LogP5.91
Rot. Bonds7

About 1-(4-fluorophenyl)-4-(5-methoxy-1-phenylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butan-1-one

1-(4-fluorophenyl)-4-(5-methoxy-1-phenylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butan-1-one (PubChem CID 90672485) has the molecular formula C29H30FNO3 and a molecular weight of 459.56 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(5-methoxy-1-phenylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(5-methoxy-1-phenylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butan-1-one
PubChem CID90672485
Molecular FormulaC29H30FNO3
Molecular Weight459.56 g/mol
Exact Mass459.22
IUPAC Name1-(4-fluorophenyl)-4-(5-methoxy-1-phenylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butan-1-one
SMILESCOc1ccc2c(c1)C1(CCN(CCCC(=O)c3ccc(F)cc3)CC1)OC2c1ccccc1
InChIInChI=1S/C29H30FNO3/c1-33-24-13-14-25-26(20-24)29(34-28(25)22-6-3-2-4-7-22)15-18-31(19-16-29)17-5-8-27(32)21-9-11-23(30)12-10-21/h2-4,6-7,9-14,20,28H,5,8,15-19H2,1H3
InChIKeyGFKBEZFEEPCAPF-UHFFFAOYSA-N
XLogP5.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(5-methoxy-1-phenylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-(5-methoxy-1-phenylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butan-1-one (CID 90672485) is 1-(4-fluorophenyl)-4-(5-methoxy-1-phenylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(5-methoxy-1-phenylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-(5-methoxy-1-phenylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butan-1-one is COc1ccc2c(c1)C1(CCN(CCCC(=O)c3ccc(F)cc3)CC1)OC2c1ccccc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(5-methoxy-1-phenylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butan-1-one?
The InChIKey is GFKBEZFEEPCAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO3/c1-33-24-13-14-25-26(20-24)29(34-28(25)22-6-3-2-4-7-22)15-18-31(19-16-29)17-5-8-27(32)21-9-11-23(30)12-10-21/h2-4,6-7,9-14,20,28H,5,8,15-19H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-(5-methoxy-1-phenylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butan-1-one?
1-(4-fluorophenyl)-4-(5-methoxy-1-phenylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butan-1-one has a molecular weight of 459.56 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(5-methoxy-1-phenylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butan-1-one is sourced from PubChem (CID 90672485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).