3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one

C23H21NO5 — CID 139262394

IUPAC3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ccccc1C2CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21NO5/c1-23(2)12-19(26)22-17(16-5-3-4-6-20(16)29-21(22)13-23)11-18(25)14-7-9-15(10-8-14)24(27)28/h3-10,17H,11-13H2,1-2H3
InChIKeyJFAGCWDWVACGEZ-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.99
Rot. Bonds4

About 3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one

3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one (PubChem CID 139262394) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is 3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one.

Molecular Properties

Compound Name3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one
PubChem CID139262394
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ccccc1C2CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21NO5/c1-23(2)12-19(26)22-17(16-5-3-4-6-20(16)29-21(22)13-23)11-18(25)14-7-9-15(10-8-14)24(27)28/h3-10,17H,11-13H2,1-2H3
InChIKeyJFAGCWDWVACGEZ-UHFFFAOYSA-N
XLogP4.99
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9-(3,3-dimethyl-7-nitro-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
CID 102294804
(9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
CID 6983261
4-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5-hydroxycyclohex-4-ene-1,3-dione
CID 164577008
9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 42642778
3,3-dimethyl-9-propylsulfanyl-4,9-dihydro-2H-xanthen-1-one
CID 102124800
9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexyl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
CID 22295716
7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydro-4H-chromen-5-one
CID 102470484
2-(hydroxymethyl)-7,7-dimethyl-10-(2-nitrophenyl)-8,10-dihydro-6H-pyrano[3,2-b]chromene-4,9-dione
CID 139229895
3-[2-(4-nitrophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 2731394
1-phenyl-2-(9H-xanthen-9-yl)ethanone
CID 12510354
methyl 2-amino-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3723457
methyl (4R)-2-amino-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1421453

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one?
The IUPAC name of 3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one (CID 139262394) is 3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one.
What is the SMILES notation for 3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one?
The canonical SMILES for 3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one is CC1(C)CC(=O)C2=C(C1)Oc1ccccc1C2CC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one?
The InChIKey is JFAGCWDWVACGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-23(2)12-19(26)22-17(16-5-3-4-6-20(16)29-21(22)13-23)11-18(25)14-7-9-15(10-8-14)24(27)28/h3-10,17H,11-13H2,1-2H3.
What are the key properties of 3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one?
3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one has a molecular weight of 391.42 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one is sourced from PubChem (CID 139262394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).