2-methoxy-9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one

C26H23NO5 — CID 56964203

IUPAC2-methoxy-9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
SMILESCOc1ccc2ccc3c(c2c1)C(c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)O3
InChIInChI=1S/C26H23NO5/c1-26(2)13-20(28)25-22(14-26)32-21-11-7-15-6-10-18(31-3)12-19(15)24(21)23(25)16-4-8-17(9-5-16)27(29)30/h4-12,23H,13-14H2,1-3H3
InChIKeyGUZWWYRYAIYYJW-UHFFFAOYSA-N
MW429.47 g/mol
LogP5.92
Rot. Bonds3

About 2-methoxy-9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one

2-methoxy-9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one (PubChem CID 56964203) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-methoxy-9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one.

Molecular Properties

Compound Name2-methoxy-9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
PubChem CID56964203
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name2-methoxy-9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
SMILESCOc1ccc2ccc3c(c2c1)C(c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)O3
InChIInChI=1S/C26H23NO5/c1-26(2)13-20(28)25-22(14-26)32-21-11-7-15-6-10-18(31-3)12-19(15)24(21)23(25)16-4-8-17(9-5-16)27(29)30/h4-12,23H,13-14H2,1-3H3
InChIKeyGUZWWYRYAIYYJW-UHFFFAOYSA-N
XLogP5.92
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.92
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

9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 42642778
12-(4-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 101493789
12-(3,4-dimethoxyphenyl)-3-hydroxy-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 102098013
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
4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanyl-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3302837
(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
22-amino-2-(4-methoxyphenyl)-18,18-dimethyl-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-20-one
CID 139218109
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
12-(2-hydroxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 57342720
12-(2-fluorophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 56839649
(9R)-9-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2025694
(5R)-4-amino-3-(2-hydroxyethyl)-5-(4-methoxyphenyl)-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-3-ium-6-one
CID 7523478

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one?
The IUPAC name of 2-methoxy-9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one (CID 56964203) is 2-methoxy-9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one.
What is the SMILES notation for 2-methoxy-9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one?
The canonical SMILES for 2-methoxy-9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one is COc1ccc2ccc3c(c2c1)C(c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)O3.
What is the InChIKey of 2-methoxy-9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one?
The InChIKey is GUZWWYRYAIYYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c1-26(2)13-20(28)25-22(14-26)32-21-11-7-15-6-10-18(31-3)12-19(15)24(21)23(25)16-4-8-17(9-5-16)27(29)30/h4-12,23H,13-14H2,1-3H3.
What are the key properties of 2-methoxy-9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one?
2-methoxy-9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one has a molecular weight of 429.47 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one is sourced from PubChem (CID 56964203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).