[4-(3-chlorophenyl)piperazin-1-yl]-[(4R)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone

C22H27ClN2O3 — CID 41064247

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-[(4R)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone
SMILESCc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)oc2c1[C@H](O)CC(C)(C)C2
InChIInChI=1S/C22H27ClN2O3/c1-14-19-17(26)12-22(2,3)13-18(19)28-20(14)21(27)25-9-7-24(8-10-25)16-6-4-5-15(23)11-16/h4-6,11,17,26H,7-10,12-13H2,1-3H3/t17-/m1/s1
InChIKeyDAMYDCFKVPNNBD-QGZVFWFLSA-N
MW402.92 g/mol
LogP4.21
Rot. Bonds2

About [4-(3-chlorophenyl)piperazin-1-yl]-[(4R)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone

[4-(3-chlorophenyl)piperazin-1-yl]-[(4R)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone (PubChem CID 41064247) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[(4R)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-[(4R)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone
PubChem CID41064247
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-[(4R)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone
SMILESCc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)oc2c1[C@H](O)CC(C)(C)C2
InChIInChI=1S/C22H27ClN2O3/c1-14-19-17(26)12-22(2,3)13-18(19)28-20(14)21(27)25-9-7-24(8-10-25)16-6-4-5-15(23)11-16/h4-6,11,17,26H,7-10,12-13H2,1-3H3/t17-/m1/s1
InChIKeyDAMYDCFKVPNNBD-QGZVFWFLSA-N
XLogP4.21
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(3-chlorophenyl)piperazin-1-yl]-[(4R)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone with MolForge

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Related Compounds

2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
CID 4870406
(4R)-N-(4-chlorophenyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 27307665
[4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 96588883
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 6228930
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
[4-(3-chlorophenyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
CID 9146285
5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-methylfuran-2-sulfonamide
CID 38701176
[4-(3-chlorophenyl)piperazin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
CID 17191313
4-hydroxy-3,6,6-trimethyl-N-(3-nitrophenyl)-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 18835011
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 788974
(2-chlorofuran-3-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 106685249

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[(4R)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[(4R)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone (CID 41064247) is [4-(3-chlorophenyl)piperazin-1-yl]-[(4R)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[(4R)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[(4R)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone is Cc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)oc2c1[C@H](O)CC(C)(C)C2.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[(4R)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone?
The InChIKey is DAMYDCFKVPNNBD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-14-19-17(26)12-22(2,3)13-18(19)28-20(14)21(27)25-9-7-24(8-10-25)16-6-4-5-15(23)11-16/h4-6,11,17,26H,7-10,12-13H2,1-3H3/t17-/m1/s1.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[(4R)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-[(4R)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone has a molecular weight of 402.92 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-[(4R)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 41064247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).