[3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate

C21H17NO7 — CID 2825815

IUPAC[3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate
SMILESCC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(OC(C)=O)c2ccccc2oc1=O
InChIInChI=1S/C21H17NO7/c1-12(23)11-17(14-7-9-15(10-8-14)22(26)27)19-20(28-13(2)24)16-5-3-4-6-18(16)29-21(19)25/h3-10,17H,11H2,1-2H3
InChIKeyDWIPOVRLZXACPE-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.74
Rot. Bonds6

About [3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate

[3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate (PubChem CID 2825815) has the molecular formula C21H17NO7 and a molecular weight of 395.37 g/mol. Its IUPAC name is [3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate.

Molecular Properties

Compound Name[3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate
PubChem CID2825815
Molecular FormulaC21H17NO7
Molecular Weight395.37 g/mol
Exact Mass395.10
IUPAC Name[3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate
SMILESCC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(OC(C)=O)c2ccccc2oc1=O
InChIInChI=1S/C21H17NO7/c1-12(23)11-17(14-7-9-15(10-8-14)22(26)27)19-20(28-13(2)24)16-5-3-4-6-18(16)29-21(19)25/h3-10,17H,11H2,1-2H3
InChIKeyDWIPOVRLZXACPE-UHFFFAOYSA-N
XLogP3.74
TPSA116.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of [3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate?
The IUPAC name of [3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate (CID 2825815) is [3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate.
What is the SMILES notation for [3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate?
The canonical SMILES for [3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate is CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(OC(C)=O)c2ccccc2oc1=O.
What is the InChIKey of [3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate?
The InChIKey is DWIPOVRLZXACPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO7/c1-12(23)11-17(14-7-9-15(10-8-14)22(26)27)19-20(28-13(2)24)16-5-3-4-6-18(16)29-21(19)25/h3-10,17H,11H2,1-2H3.
What are the key properties of [3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate?
[3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate has a molecular weight of 395.37 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate is sourced from PubChem (CID 2825815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).