4-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-3H-2-benzofuran-1-one

C28H29N3O4 — CID 71451051

IUPAC4-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2c1cccc2-c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C28H29N3O4/c32-28-26-3-1-2-25(27(26)20-35-28)23-8-4-21(5-9-23)12-14-29-16-18-30(19-17-29)15-13-22-6-10-24(11-7-22)31(33)34/h1-11H,12-20H2
InChIKeyPLCSPMWUVPYGEZ-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.34
Rot. Bonds8

About 4-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-3H-2-benzofuran-1-one

4-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-3H-2-benzofuran-1-one (PubChem CID 71451051) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-3H-2-benzofuran-1-one
PubChem CID71451051
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name4-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2c1cccc2-c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C28H29N3O4/c32-28-26-3-1-2-25(27(26)20-35-28)23-8-4-21(5-9-23)12-14-29-16-18-30(19-17-29)15-13-22-6-10-24(11-7-22)31(33)34/h1-11H,12-20H2
InChIKeyPLCSPMWUVPYGEZ-UHFFFAOYSA-N
XLogP4.34
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-3H-2-benzofuran-1-one (CID 71451051) is 4-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-3H-2-benzofuran-1-one is O=C1OCc2c1cccc2-c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 4-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-3H-2-benzofuran-1-one?
The InChIKey is PLCSPMWUVPYGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c32-28-26-3-1-2-25(27(26)20-35-28)23-8-4-21(5-9-23)12-14-29-16-18-30(19-17-29)15-13-22-6-10-24(11-7-22)31(33)34/h1-11H,12-20H2.
What are the key properties of 4-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-3H-2-benzofuran-1-one?
4-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-3H-2-benzofuran-1-one has a molecular weight of 471.56 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 71451051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).