7-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-4-propan-2-ylchromen-2-one

C21H19NO7 — CID 7700625

IUPAC7-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-4-propan-2-ylchromen-2-one
SMILESCC(C)c1cc(=O)oc2cc(OCc3cc([N+](=O)[O-])cc4c3OCOC4)ccc12
InChIInChI=1S/C21H19NO7/c1-12(2)18-8-20(23)29-19-7-16(3-4-17(18)19)27-10-14-6-15(22(24)25)5-13-9-26-11-28-21(13)14/h3-8,12H,9-11H2,1-2H3
InChIKeyDGKQSIFGPYAJLR-UHFFFAOYSA-N
MW397.38 g/mol
LogP4.27
Rot. Bonds5

About 7-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-4-propan-2-ylchromen-2-one

7-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-4-propan-2-ylchromen-2-one (PubChem CID 7700625) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is 7-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-4-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name7-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-4-propan-2-ylchromen-2-one
PubChem CID7700625
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name7-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-4-propan-2-ylchromen-2-one
SMILESCC(C)c1cc(=O)oc2cc(OCc3cc([N+](=O)[O-])cc4c3OCOC4)ccc12
InChIInChI=1S/C21H19NO7/c1-12(2)18-8-20(23)29-19-7-16(3-4-17(18)19)27-10-14-6-15(22(24)25)5-13-9-26-11-28-21(13)14/h3-8,12H,9-11H2,1-2H3
InChIKeyDGKQSIFGPYAJLR-UHFFFAOYSA-N
XLogP4.27
TPSA101.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 54.27
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'}

Analyze 7-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-4-propan-2-ylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7894305
8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine
CID 7706279
8-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7919197
8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 41459080
methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate
CID 7705107
8-[(2,5-dichlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 2407612
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133064
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 112828386
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylphenoxy)acetate
CID 8910292
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 4021119
3-[7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-oxochromen-4-yl]-8-ethoxychromen-2-one
CID 95398900

Frequently Asked Questions

What is the IUPAC name of 7-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-4-propan-2-ylchromen-2-one?
The IUPAC name of 7-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-4-propan-2-ylchromen-2-one (CID 7700625) is 7-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-4-propan-2-ylchromen-2-one.
What is the SMILES notation for 7-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-4-propan-2-ylchromen-2-one?
The canonical SMILES for 7-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-4-propan-2-ylchromen-2-one is CC(C)c1cc(=O)oc2cc(OCc3cc([N+](=O)[O-])cc4c3OCOC4)ccc12.
What is the InChIKey of 7-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-4-propan-2-ylchromen-2-one?
The InChIKey is DGKQSIFGPYAJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7/c1-12(2)18-8-20(23)29-19-7-16(3-4-17(18)19)27-10-14-6-15(22(24)25)5-13-9-26-11-28-21(13)14/h3-8,12H,9-11H2,1-2H3.
What are the key properties of 7-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-4-propan-2-ylchromen-2-one?
7-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-4-propan-2-ylchromen-2-one has a molecular weight of 397.38 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-4-propan-2-ylchromen-2-one is sourced from PubChem (CID 7700625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).