6-[3-[1-(4-cyclohexylphenyl)piperidin-4-yl]propanoyl]-3H-1-benzofuran-2-one

C28H33NO3 — CID 58350649

IUPAC6-[3-[1-(4-cyclohexylphenyl)piperidin-4-yl]propanoyl]-3H-1-benzofuran-2-one
SMILESO=C1Cc2ccc(C(=O)CCC3CCN(c4ccc(C5CCCCC5)cc4)CC3)cc2O1
InChIInChI=1S/C28H33NO3/c30-26(23-7-8-24-19-28(31)32-27(24)18-23)13-6-20-14-16-29(17-15-20)25-11-9-22(10-12-25)21-4-2-1-3-5-21/h7-12,18,20-21H,1-6,13-17,19H2
InChIKeyRBTCBWTYGPRJQY-UHFFFAOYSA-N
MW431.58 g/mol
LogP6.08
Rot. Bonds6

About 6-[3-[1-(4-cyclohexylphenyl)piperidin-4-yl]propanoyl]-3H-1-benzofuran-2-one

6-[3-[1-(4-cyclohexylphenyl)piperidin-4-yl]propanoyl]-3H-1-benzofuran-2-one (PubChem CID 58350649) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 6-[3-[1-(4-cyclohexylphenyl)piperidin-4-yl]propanoyl]-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name6-[3-[1-(4-cyclohexylphenyl)piperidin-4-yl]propanoyl]-3H-1-benzofuran-2-one
PubChem CID58350649
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name6-[3-[1-(4-cyclohexylphenyl)piperidin-4-yl]propanoyl]-3H-1-benzofuran-2-one
SMILESO=C1Cc2ccc(C(=O)CCC3CCN(c4ccc(C5CCCCC5)cc4)CC3)cc2O1
InChIInChI=1S/C28H33NO3/c30-26(23-7-8-24-19-28(31)32-27(24)18-23)13-6-20-14-16-29(17-15-20)25-11-9-22(10-12-25)21-4-2-1-3-5-21/h7-12,18,20-21H,1-6,13-17,19H2
InChIKeyRBTCBWTYGPRJQY-UHFFFAOYSA-N
XLogP6.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 6-[3-[1-(4-cyclohexylphenyl)piperidin-4-yl]propanoyl]-3H-1-benzofuran-2-one with MolForge

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Related Compounds

N-(2-oxo-3H-1-benzofuran-6-yl)-2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide
CID 58350640
2-chloro-1-[4-(4-cyclohexylphenyl)piperazin-1-yl]ethanone
CID 4741331
3-[4-(4-cyclohexylphenyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051787
3-cyclohexyl-1-(7-methylidene-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)propan-1-one
CID 145472183
1-(4-cyclohexylphenyl)-4-methylpiperazine
CID 142618423
1-(1,3-benzodioxol-5-yl)-3-(4-cyclohexylanilino)propan-1-one
CID 5111491
1-(4-cyclohexylphenyl)-2-methylsulfanylethanone
CID 71165542
3-cyclohexyl-1-(3,4-diethylphenyl)propan-1-one
CID 115481878
3-cyclohexyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 898320
4-(4-cyclohexylphenyl)-4-oxobutanal
CID 175457718
3-cyclohexyl-1-(furan-3-yl)propan-1-one
CID 114971693
1-(4-cyclobutylphenyl)-3-piperidin-3-ylpropan-1-one
CID 116562391

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-(4-cyclohexylphenyl)piperidin-4-yl]propanoyl]-3H-1-benzofuran-2-one?
The IUPAC name of 6-[3-[1-(4-cyclohexylphenyl)piperidin-4-yl]propanoyl]-3H-1-benzofuran-2-one (CID 58350649) is 6-[3-[1-(4-cyclohexylphenyl)piperidin-4-yl]propanoyl]-3H-1-benzofuran-2-one.
What is the SMILES notation for 6-[3-[1-(4-cyclohexylphenyl)piperidin-4-yl]propanoyl]-3H-1-benzofuran-2-one?
The canonical SMILES for 6-[3-[1-(4-cyclohexylphenyl)piperidin-4-yl]propanoyl]-3H-1-benzofuran-2-one is O=C1Cc2ccc(C(=O)CCC3CCN(c4ccc(C5CCCCC5)cc4)CC3)cc2O1.
What is the InChIKey of 6-[3-[1-(4-cyclohexylphenyl)piperidin-4-yl]propanoyl]-3H-1-benzofuran-2-one?
The InChIKey is RBTCBWTYGPRJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3/c30-26(23-7-8-24-19-28(31)32-27(24)18-23)13-6-20-14-16-29(17-15-20)25-11-9-22(10-12-25)21-4-2-1-3-5-21/h7-12,18,20-21H,1-6,13-17,19H2.
What are the key properties of 6-[3-[1-(4-cyclohexylphenyl)piperidin-4-yl]propanoyl]-3H-1-benzofuran-2-one?
6-[3-[1-(4-cyclohexylphenyl)piperidin-4-yl]propanoyl]-3H-1-benzofuran-2-one has a molecular weight of 431.58 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-(4-cyclohexylphenyl)piperidin-4-yl]propanoyl]-3H-1-benzofuran-2-one is sourced from PubChem (CID 58350649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).