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

C21H21N3O5 — CID 8590683

IUPAC7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCOc1ccc2c(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc(=O)oc2c1
InChIInChI=1S/C21H21N3O5/c1-28-18-6-7-19-15(12-21(25)29-20(19)13-18)14-22-8-10-23(11-9-22)16-2-4-17(5-3-16)24(26)27/h2-7,12-13H,8-11,14H2,1H3
InChIKeyQWTLXWXLZOMOMC-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.03
Rot. Bonds5

About 7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-one

7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-one (PubChem CID 8590683) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-one
PubChem CID8590683
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCOc1ccc2c(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc(=O)oc2c1
InChIInChI=1S/C21H21N3O5/c1-28-18-6-7-19-15(12-21(25)29-20(19)13-18)14-22-8-10-23(11-9-22)16-2-4-17(5-3-16)24(26)27/h2-7,12-13H,8-11,14H2,1H3
InChIKeyQWTLXWXLZOMOMC-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxochromen-7-yl]acetamide
CID 46559682
6-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 6485174
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838017
2-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-nitroisoindole-1,3-dione
CID 4546029
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
4-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one
CID 24799865
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-methoxychromen-2-one
CID 11940249
4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-2-one
CID 2657102
7-methoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one
CID 3570603
4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one
CID 111497009
1-[(7-methoxy-2-oxochromen-4-yl)methyl]pyrrolidine-2,5-dione
CID 7819577
7-methoxy-4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one
CID 4263411

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-one (CID 8590683) is 7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-one is COc1ccc2c(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc(=O)oc2c1.
What is the InChIKey of 7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-one?
The InChIKey is QWTLXWXLZOMOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-28-18-6-7-19-15(12-21(25)29-20(19)13-18)14-22-8-10-23(11-9-22)16-2-4-17(5-3-16)24(26)27/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-one?
7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-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 7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 8590683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).