5-methoxy-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]chromen-4-one

C21H21N3O5 — CID 127042801

IUPAC5-methoxy-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]chromen-4-one
SMILESCOc1cccc2oc(N3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)cc(=O)c12
InChIInChI=1S/C21H21N3O5/c1-28-18-3-2-4-19-21(18)17(25)13-20(29-19)23-11-9-22(10-12-23)14-15-5-7-16(8-6-15)24(26)27/h2-8,13H,9-12,14H2,1H3
InChIKeyDWMGFUSBQNYQCT-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.03
Rot. Bonds5

About 5-methoxy-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]chromen-4-one

5-methoxy-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]chromen-4-one (PubChem CID 127042801) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 5-methoxy-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]chromen-4-one.

Molecular Properties

Compound Name5-methoxy-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]chromen-4-one
PubChem CID127042801
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name5-methoxy-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]chromen-4-one
SMILESCOc1cccc2oc(N3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)cc(=O)c12
InChIInChI=1S/C21H21N3O5/c1-28-18-3-2-4-19-21(18)17(25)13-20(29-19)23-11-9-22(10-12-23)14-15-5-7-16(8-6-15)24(26)27/h2-8,13H,9-12,14H2,1H3
InChIKeyDWMGFUSBQNYQCT-UHFFFAOYSA-N
XLogP3.03
TPSA89.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-methoxy-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]chromen-4-one?
The IUPAC name of 5-methoxy-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]chromen-4-one (CID 127042801) is 5-methoxy-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]chromen-4-one.
What is the SMILES notation for 5-methoxy-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]chromen-4-one?
The canonical SMILES for 5-methoxy-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]chromen-4-one is COc1cccc2oc(N3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)cc(=O)c12.
What is the InChIKey of 5-methoxy-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]chromen-4-one?
The InChIKey is DWMGFUSBQNYQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-28-18-3-2-4-19-21(18)17(25)13-20(29-19)23-11-9-22(10-12-23)14-15-5-7-16(8-6-15)24(26)27/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 5-methoxy-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]chromen-4-one?
5-methoxy-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]chromen-4-one has a molecular weight of 395.42 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]chromen-4-one is sourced from PubChem (CID 127042801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).