7-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-(4-nitrophenyl)chromen-2-one

C24H24N2O6 — CID 112786090

IUPAC7-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-(4-nitrophenyl)chromen-2-one
SMILESCC1CCCC(C)N1C(=O)COc1ccc2c(-c3ccc([N+](=O)[O-])cc3)cc(=O)oc2c1
InChIInChI=1S/C24H24N2O6/c1-15-4-3-5-16(2)25(15)23(27)14-31-19-10-11-20-21(13-24(28)32-22(20)12-19)17-6-8-18(9-7-17)26(29)30/h6-13,15-16H,3-5,14H2,1-2H3
InChIKeyVBTNCEQJTBKUAQ-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.54
Rot. Bonds5

About 7-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-(4-nitrophenyl)chromen-2-one

7-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-(4-nitrophenyl)chromen-2-one (PubChem CID 112786090) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is 7-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-(4-nitrophenyl)chromen-2-one.

Molecular Properties

Compound Name7-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-(4-nitrophenyl)chromen-2-one
PubChem CID112786090
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name7-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-(4-nitrophenyl)chromen-2-one
SMILESCC1CCCC(C)N1C(=O)COc1ccc2c(-c3ccc([N+](=O)[O-])cc3)cc(=O)oc2c1
InChIInChI=1S/C24H24N2O6/c1-15-4-3-5-16(2)25(15)23(27)14-31-19-10-11-20-21(13-24(28)32-22(20)12-19)17-6-8-18(9-7-17)26(29)30/h6-13,15-16H,3-5,14H2,1-2H3
InChIKeyVBTNCEQJTBKUAQ-UHFFFAOYSA-N
XLogP4.54
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.54
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-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-propylchromen-2-one
CID 42967629
1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
CID 78762245
7-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
CID 7420701
N-(4-cyanophenyl)-2-[4-(4-nitrophenyl)-2-oxochromen-7-yl]oxyacetamide
CID 35775041
7-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-phenylchromen-4-one
CID 7641848
7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
CID 8806120
4-methyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one
CID 27311229
(1S,9S)-5-nitro-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 125429405
N-[3-chloro-2-(4-nitrophenyl)-5-oxopyrrolidin-1-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 25155511
[(2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844211
(2S)-1-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrrolidine-2-carboxamide
CID 39377528
7-[(3-methyl-5-nitro-2-pyridinyl)oxy]-4-(4-nitrophenyl)chromen-2-one
CID 133424636

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-(4-nitrophenyl)chromen-2-one?
The IUPAC name of 7-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-(4-nitrophenyl)chromen-2-one (CID 112786090) is 7-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-(4-nitrophenyl)chromen-2-one.
What is the SMILES notation for 7-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-(4-nitrophenyl)chromen-2-one?
The canonical SMILES for 7-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-(4-nitrophenyl)chromen-2-one is CC1CCCC(C)N1C(=O)COc1ccc2c(-c3ccc([N+](=O)[O-])cc3)cc(=O)oc2c1.
What is the InChIKey of 7-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-(4-nitrophenyl)chromen-2-one?
The InChIKey is VBTNCEQJTBKUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-15-4-3-5-16(2)25(15)23(27)14-31-19-10-11-20-21(13-24(28)32-22(20)12-19)17-6-8-18(9-7-17)26(29)30/h6-13,15-16H,3-5,14H2,1-2H3.
What are the key properties of 7-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-(4-nitrophenyl)chromen-2-one?
7-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-(4-nitrophenyl)chromen-2-one has a molecular weight of 436.46 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-(4-nitrophenyl)chromen-2-one is sourced from PubChem (CID 112786090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).