2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one

C22H25ClN2O3 — CID 4870406

IUPAC2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H25ClN2O3/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/h4-6,11H,7-10,12-13H2,1-3H3
InChIKeyNXHLYGZZAVULDK-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.36
Rot. Bonds2

About 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one

2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one (PubChem CID 4870406) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
PubChem CID4870406
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H25ClN2O3/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/h4-6,11H,7-10,12-13H2,1-3H3
InChIKeyNXHLYGZZAVULDK-UHFFFAOYSA-N
XLogP4.36
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one with MolForge

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-[(4R)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]methanone
CID 41064247
[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 6228930
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 56504297
N-(2,5-dichlorophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268606
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 788974
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
CID 10715343
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-methylfuran-2-sulfonamide
CID 38701176
[4-(3-chlorophenyl)piperazin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 110691904
[4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]methanone
CID 71511394
[4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 96588883
[4-(3-chlorophenyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 3759803

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one (CID 4870406) is 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one is Cc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
The InChIKey is NXHLYGZZAVULDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/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/h4-6,11H,7-10,12-13H2,1-3H3.
What are the key properties of 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one has a molecular weight of 400.91 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 4870406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).