7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydro-4H-chromen-5-one

C23H21NO4 — CID 102470484

IUPAC7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydro-4H-chromen-5-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(c1ccccc1)=CC2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21NO4/c1-23(2)13-19(25)22-18(15-8-10-17(11-9-15)24(26)27)12-20(28-21(22)14-23)16-6-4-3-5-7-16/h3-12,18H,13-14H2,1-2H3
InChIKeyXFWCFYITFVPTOV-UHFFFAOYSA-N
MW375.42 g/mol
LogP5.39
Rot. Bonds3

About 7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydro-4H-chromen-5-one

7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydro-4H-chromen-5-one (PubChem CID 102470484) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is 7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydro-4H-chromen-5-one.

Molecular Properties

Compound Name7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydro-4H-chromen-5-one
PubChem CID102470484
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydro-4H-chromen-5-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(c1ccccc1)=CC2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21NO4/c1-23(2)13-19(25)22-18(15-8-10-17(11-9-15)24(26)27)12-20(28-21(22)14-23)16-6-4-3-5-7-16/h3-12,18H,13-14H2,1-2H3
InChIKeyXFWCFYITFVPTOV-UHFFFAOYSA-N
XLogP5.39
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.42
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-6,8-dihydro-4H-chromen-5-one
CID 15140152
9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 42642778
(4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one
CID 6541236
4-(4-hydroxy-3-nitrophenyl)-7,7-dimethyl-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one
CID 102037395
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
(2R,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408067
(2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408066
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one
CID 139262394
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
6,6-dimethyl-9-(4-nitrophenyl)-2-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
CID 135929078
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2828792

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydro-4H-chromen-5-one?
The IUPAC name of 7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydro-4H-chromen-5-one (CID 102470484) is 7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydro-4H-chromen-5-one.
What is the SMILES notation for 7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydro-4H-chromen-5-one?
The canonical SMILES for 7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydro-4H-chromen-5-one is CC1(C)CC(=O)C2=C(C1)OC(c1ccccc1)=CC2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydro-4H-chromen-5-one?
The InChIKey is XFWCFYITFVPTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-23(2)13-19(25)22-18(15-8-10-17(11-9-15)24(26)27)12-20(28-21(22)14-23)16-6-4-3-5-7-16/h3-12,18H,13-14H2,1-2H3.
What are the key properties of 7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydro-4H-chromen-5-one?
7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydro-4H-chromen-5-one has a molecular weight of 375.42 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydro-4H-chromen-5-one is sourced from PubChem (CID 102470484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).