4-butyl-7-methyl-5-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one

C22H21NO6 — CID 2207304

IUPAC4-butyl-7-methyl-5-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one
SMILESCCCCc1cc(=O)oc2cc(C)cc(OCC(=O)c3cccc([N+](=O)[O-])c3)c12
InChIInChI=1S/C22H21NO6/c1-3-4-6-16-12-21(25)29-20-10-14(2)9-19(22(16)20)28-13-18(24)15-7-5-8-17(11-15)23(26)27/h5,7-12H,3-4,6,13H2,1-2H3
InChIKeyLTOASCQNRZOZGE-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.61
Rot. Bonds8

About 4-butyl-7-methyl-5-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one

4-butyl-7-methyl-5-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one (PubChem CID 2207304) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-butyl-7-methyl-5-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name4-butyl-7-methyl-5-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one
PubChem CID2207304
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name4-butyl-7-methyl-5-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one
SMILESCCCCc1cc(=O)oc2cc(C)cc(OCC(=O)c3cccc([N+](=O)[O-])c3)c12
InChIInChI=1S/C22H21NO6/c1-3-4-6-16-12-21(25)29-20-10-14(2)9-19(22(16)20)28-13-18(24)15-7-5-8-17(11-15)23(26)27/h5,7-12H,3-4,6,13H2,1-2H3
InChIKeyLTOASCQNRZOZGE-UHFFFAOYSA-N
XLogP4.61
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one
CID 40544845
2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetic acid
CID 662287
2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone
CID 43612405
2-(2-chloro-5-methylphenoxy)-1-(3-nitrophenyl)ethanone
CID 60699162
6-[[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetyl]amino]hexanoic acid
CID 3378282
(4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate
CID 7925901
(4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3749841
1-(3-nitrophenyl)hexan-1-one
CID 12026868
2-(2-fluorophenoxy)-1-(3-nitrophenyl)ethanone
CID 43232239
2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid
CID 23765422
4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one
CID 2254928
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate
CID 7768454

Frequently Asked Questions

What is the IUPAC name of 4-butyl-7-methyl-5-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one?
The IUPAC name of 4-butyl-7-methyl-5-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one (CID 2207304) is 4-butyl-7-methyl-5-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 4-butyl-7-methyl-5-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 4-butyl-7-methyl-5-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one is CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)c3cccc([N+](=O)[O-])c3)c12.
What is the InChIKey of 4-butyl-7-methyl-5-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one?
The InChIKey is LTOASCQNRZOZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-3-4-6-16-12-21(25)29-20-10-14(2)9-19(22(16)20)28-13-18(24)15-7-5-8-17(11-15)23(26)27/h5,7-12H,3-4,6,13H2,1-2H3.
What are the key properties of 4-butyl-7-methyl-5-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one?
4-butyl-7-methyl-5-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one has a molecular weight of 395.41 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-7-methyl-5-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 2207304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).