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

C23H25ClN2O3 — CID 19838027

IUPAC5-chloro-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-benzofuran-2-one
SMILESCCN1CCN(C(=O)CC2(c3ccc(C)cc3)C(=O)Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C23H25ClN2O3/c1-3-25-10-12-26(13-11-25)21(27)15-23(17-6-4-16(2)5-7-17)19-14-18(24)8-9-20(19)29-22(23)28/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyBVTXJPFTMUYZMP-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.41
Rot. Bonds4

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

5-chloro-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-benzofuran-2-one (PubChem CID 19838027) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 5-chloro-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-benzofuran-2-one.

Molecular Properties

Compound Name5-chloro-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-benzofuran-2-one
PubChem CID19838027
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name5-chloro-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-benzofuran-2-one
SMILESCCN1CCN(C(=O)CC2(c3ccc(C)cc3)C(=O)Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C23H25ClN2O3/c1-3-25-10-12-26(13-11-25)21(27)15-23(17-6-4-16(2)5-7-17)19-14-18(24)8-9-20(19)29-22(23)28/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyBVTXJPFTMUYZMP-UHFFFAOYSA-N
XLogP3.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-benzofuran-2-one?
The IUPAC name of 5-chloro-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-benzofuran-2-one (CID 19838027) is 5-chloro-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-benzofuran-2-one.
What is the SMILES notation for 5-chloro-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-benzofuran-2-one?
The canonical SMILES for 5-chloro-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-benzofuran-2-one is CCN1CCN(C(=O)CC2(c3ccc(C)cc3)C(=O)Oc3ccc(Cl)cc32)CC1.
What is the InChIKey of 5-chloro-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-benzofuran-2-one?
The InChIKey is BVTXJPFTMUYZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-3-25-10-12-26(13-11-25)21(27)15-23(17-6-4-16(2)5-7-17)19-14-18(24)8-9-20(19)29-22(23)28/h4-9,14H,3,10-13,15H2,1-2H3.
What are the key properties of 5-chloro-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-benzofuran-2-one?
5-chloro-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-benzofuran-2-one has a molecular weight of 412.92 g/mol, XLogP of 3.41, 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-ethylpiperazin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-benzofuran-2-one is sourced from PubChem (CID 19838027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).