5-chloro-3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-benzofuran-2-one

C27H25ClN2O3 — CID 14303511

IUPAC5-chloro-3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-benzofuran-2-one
SMILESCc1cccc(N2CCN(C(=O)CC3(c4ccccc4)C(=O)Oc4ccc(Cl)cc43)CC2)c1
InChIInChI=1S/C27H25ClN2O3/c1-19-6-5-9-22(16-19)29-12-14-30(15-13-29)25(31)18-27(20-7-3-2-4-8-20)23-17-21(28)10-11-24(23)33-26(27)32/h2-11,16-17H,12-15,18H2,1H3
InChIKeyGGFSGXLYCNYSAR-UHFFFAOYSA-N
MW460.96 g/mol
LogP4.59
Rot. Bonds4

About 5-chloro-3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-benzofuran-2-one

5-chloro-3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-benzofuran-2-one (PubChem CID 14303511) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is 5-chloro-3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-benzofuran-2-one.

Molecular Properties

Compound Name5-chloro-3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-benzofuran-2-one
PubChem CID14303511
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name5-chloro-3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-benzofuran-2-one
SMILESCc1cccc(N2CCN(C(=O)CC3(c4ccccc4)C(=O)Oc4ccc(Cl)cc43)CC2)c1
InChIInChI=1S/C27H25ClN2O3/c1-19-6-5-9-22(16-19)29-12-14-30(15-13-29)25(31)18-27(20-7-3-2-4-8-20)23-17-21(28)10-11-24(23)33-26(27)32/h2-11,16-17H,12-15,18H2,1H3
InChIKeyGGFSGXLYCNYSAR-UHFFFAOYSA-N
XLogP4.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-benzofuran-2-one
CID 19838027
5-chloro-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-3-phenyl-1-benzofuran-2-one
CID 14303499
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
2-(4-chloro-2-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004042
2-(4-chloro-2-methylphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120423
2-(N-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41335038
1-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 39073649
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9146230
(2,2-diphenyl-1,3-benzodioxol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 10027967
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837589
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone
CID 136511944
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(N-ethyl-3-methylanilino)ethanone
CID 109004395

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-benzofuran-2-one?
The IUPAC name of 5-chloro-3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-benzofuran-2-one (CID 14303511) is 5-chloro-3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-benzofuran-2-one.
What is the SMILES notation for 5-chloro-3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-benzofuran-2-one?
The canonical SMILES for 5-chloro-3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-benzofuran-2-one is Cc1cccc(N2CCN(C(=O)CC3(c4ccccc4)C(=O)Oc4ccc(Cl)cc43)CC2)c1.
What is the InChIKey of 5-chloro-3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-benzofuran-2-one?
The InChIKey is GGFSGXLYCNYSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c1-19-6-5-9-22(16-19)29-12-14-30(15-13-29)25(31)18-27(20-7-3-2-4-8-20)23-17-21(28)10-11-24(23)33-26(27)32/h2-11,16-17H,12-15,18H2,1H3.
What are the key properties of 5-chloro-3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-benzofuran-2-one?
5-chloro-3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-benzofuran-2-one has a molecular weight of 460.96 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-benzofuran-2-one is sourced from PubChem (CID 14303511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).