[(1R)-1-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-phenylmethanone

C29H29NO2 — CID 166442873

IUPAC[(1R)-1-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-phenylmethanone
SMILESCc1ccc(/C=C/C[C@H]2OC3(CCN(C(=O)c4ccccc4)CC3)c3ccccc32)cc1
InChIInChI=1S/C29H29NO2/c1-22-14-16-23(17-15-22)8-7-13-27-25-11-5-6-12-26(25)29(32-27)18-20-30(21-19-29)28(31)24-9-3-2-4-10-24/h2-12,14-17,27H,13,18-21H2,1H3/b8-7+/t27-/m1/s1
InChIKeyCBUMDGQMRCYYCX-OVWDNRNUSA-N
MW423.56 g/mol
LogP6.30
Rot. Bonds4

About [(1R)-1-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-phenylmethanone

[(1R)-1-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-phenylmethanone (PubChem CID 166442873) has the molecular formula C29H29NO2 and a molecular weight of 423.56 g/mol. Its IUPAC name is [(1R)-1-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1R)-1-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-phenylmethanone
PubChem CID166442873
Molecular FormulaC29H29NO2
Molecular Weight423.56 g/mol
Exact Mass423.22
IUPAC Name[(1R)-1-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-phenylmethanone
SMILESCc1ccc(/C=C/C[C@H]2OC3(CCN(C(=O)c4ccccc4)CC3)c3ccccc32)cc1
InChIInChI=1S/C29H29NO2/c1-22-14-16-23(17-15-22)8-7-13-27-25-11-5-6-12-26(25)29(32-27)18-20-30(21-19-29)28(31)24-9-3-2-4-10-24/h2-12,14-17,27H,13,18-21H2,1H3/b8-7+/t27-/m1/s1
InChIKeyCBUMDGQMRCYYCX-OVWDNRNUSA-N
XLogP6.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-difluorophenyl)-N-methyl-2-phenyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)acetamide
CID 10413283
1'-Benzyl-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one
CID 10266406
3-[3-(4-benzylpiperazin-1-yl)propyl]-3H-2-benzofuran-1-one
CID 141736896
10b-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one
CID 455110
Isoindolinone scaffold, 13
CID 16090434
4-[4-(2-Benzhydryloxy-ethyl)-piperidin-1-ylmethyl]-benzoic acid methyl ester
CID 11144726
[4-[(2,2-Diphenylmorpholin-4-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 44529913
1''-(4-Fluorobenzyl)spiro[[2]benzofuran-1,4''-piperidin]-3-one
CID 44574528
ethyl 4-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzenecarboxylate
CID 5260631
1-[2-[2-Methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
CID 71731804
1-[2-[2-Methyl-4-(piperidin-1-ylmethyl)phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
CID 91759545
1-Butanone, 4-(4-(diphenylmethoxy)-1-piperidinyl)-1-(4-(1-methylethyl)phenyl)-
CID 3062425

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-phenylmethanone?
The IUPAC name of [(1R)-1-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-phenylmethanone (CID 166442873) is [(1R)-1-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-phenylmethanone.
What is the SMILES notation for [(1R)-1-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-phenylmethanone?
The canonical SMILES for [(1R)-1-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-phenylmethanone is Cc1ccc(/C=C/C[C@H]2OC3(CCN(C(=O)c4ccccc4)CC3)c3ccccc32)cc1.
What is the InChIKey of [(1R)-1-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-phenylmethanone?
The InChIKey is CBUMDGQMRCYYCX-OVWDNRNUSA-N. The full InChI is InChI=1S/C29H29NO2/c1-22-14-16-23(17-15-22)8-7-13-27-25-11-5-6-12-26(25)29(32-27)18-20-30(21-19-29)28(31)24-9-3-2-4-10-24/h2-12,14-17,27H,13,18-21H2,1H3/b8-7+/t27-/m1/s1.
What are the key properties of [(1R)-1-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-phenylmethanone?
[(1R)-1-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-phenylmethanone has a molecular weight of 423.56 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-phenylmethanone is sourced from PubChem (CID 166442873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).