7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one

C20H17NO6 — CID 40544845

IUPAC7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(OCC(=O)c3cccc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C20H17NO6/c1-2-4-13-10-20(23)27-19-11-16(7-8-17(13)19)26-12-18(22)14-5-3-6-15(9-14)21(24)25/h3,5-11H,2,4,12H2,1H3
InChIKeyFYMLMWMTJQTAGR-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.92
Rot. Bonds7

About 7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one

7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one (PubChem CID 40544845) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is 7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one.

Molecular Properties

Compound Name7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one
PubChem CID40544845
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(OCC(=O)c3cccc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C20H17NO6/c1-2-4-13-10-20(23)27-19-11-16(7-8-17(13)19)26-12-18(22)14-5-3-6-15(9-14)21(24)25/h3,5-11H,2,4,12H2,1H3
InChIKeyFYMLMWMTJQTAGR-UHFFFAOYSA-N
XLogP3.92
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.92
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

(4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate
CID 7925901
4-butyl-7-methyl-5-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one
CID 2207304
N-(2,6-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 2196142
7-[2-(2,4-dichlorophenyl)-2-oxoethoxy]-4-propylchromen-2-one
CID 23827898
(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269525
2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone
CID 18184732
4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one
CID 2183827
7-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-propylchromen-2-one
CID 42967629
7-(naphthalen-1-ylmethoxy)-4-propylchromen-2-one
CID 7917681
N-cyclopropyl-3-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]benzamide
CID 42378536
N-(3-methylsulfonylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 9353958
7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-4-propylchromen-2-one
CID 24606245

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one?
The IUPAC name of 7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one (CID 40544845) is 7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one.
What is the SMILES notation for 7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one?
The canonical SMILES for 7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one is CCCc1cc(=O)oc2cc(OCC(=O)c3cccc([N+](=O)[O-])c3)ccc12.
What is the InChIKey of 7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one?
The InChIKey is FYMLMWMTJQTAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6/c1-2-4-13-10-20(23)27-19-11-16(7-8-17(13)19)26-12-18(22)14-5-3-6-15(9-14)21(24)25/h3,5-11H,2,4,12H2,1H3.
What are the key properties of 7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one?
7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one has a molecular weight of 367.36 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one is sourced from PubChem (CID 40544845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).