4-hydroxy-7-methoxy-9-(4-nitrophenyl)-3-undecylacridine-1,2-dione

C31H34N2O6 — CID 171358812

IUPAC4-hydroxy-7-methoxy-9-(4-nitrophenyl)-3-undecylacridine-1,2-dione
SMILESCCCCCCCCCCCC1=C(O)c2nc3ccc(OC)cc3c(-c3ccc([N+](=O)[O-])cc3)c2C(=O)C1=O
InChIInChI=1S/C31H34N2O6/c1-3-4-5-6-7-8-9-10-11-12-23-29(34)28-27(31(36)30(23)35)26(20-13-15-21(16-14-20)33(37)38)24-19-22(39-2)17-18-25(24)32-28/h13-19,34H,3-12H2,1-2H3
InChIKeyIEQVXBNICYTIIB-UHFFFAOYSA-N
MW530.62 g/mol
LogP7.77
Rot. Bonds13

About 4-hydroxy-7-methoxy-9-(4-nitrophenyl)-3-undecylacridine-1,2-dione

4-hydroxy-7-methoxy-9-(4-nitrophenyl)-3-undecylacridine-1,2-dione (PubChem CID 171358812) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is 4-hydroxy-7-methoxy-9-(4-nitrophenyl)-3-undecylacridine-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-7-methoxy-9-(4-nitrophenyl)-3-undecylacridine-1,2-dione
PubChem CID171358812
Molecular FormulaC31H34N2O6
Molecular Weight530.62 g/mol
Exact Mass530.24
IUPAC Name4-hydroxy-7-methoxy-9-(4-nitrophenyl)-3-undecylacridine-1,2-dione
SMILESCCCCCCCCCCCC1=C(O)c2nc3ccc(OC)cc3c(-c3ccc([N+](=O)[O-])cc3)c2C(=O)C1=O
InChIInChI=1S/C31H34N2O6/c1-3-4-5-6-7-8-9-10-11-12-23-29(34)28-27(31(36)30(23)35)26(20-13-15-21(16-14-20)33(37)38)24-19-22(39-2)17-18-25(24)32-28/h13-19,34H,3-12H2,1-2H3
InChIKeyIEQVXBNICYTIIB-UHFFFAOYSA-N
XLogP7.77
TPSA119.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-9-(4-nitrophenyl)-3-undecylacridine-1,2-dione
CID 171346262
6-methoxy-3-(4-nitrophenyl)-1H-quinoxalin-2-one
CID 134852700
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883
2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole
CID 102132367
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
6-nitro-2-octylquinoxaline
CID 139992057
6-methoxy-1-methylsulfanyl-4-(4-nitrophenyl)phthalazine
CID 10860411
2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole
CID 102448908
4-chloro-6-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]quinoline
CID 125496720
2-hexyl-1-methyl-5-(4-nitrophenoxy)pyridin-4-one
CID 121493780
1,2,3,4-tetrakis(4-dodecylphenyl)-5,6-bis[4-(4-methoxyphenyl)phenyl]benzene
CID 145196769

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-methoxy-9-(4-nitrophenyl)-3-undecylacridine-1,2-dione?
The IUPAC name of 4-hydroxy-7-methoxy-9-(4-nitrophenyl)-3-undecylacridine-1,2-dione (CID 171358812) is 4-hydroxy-7-methoxy-9-(4-nitrophenyl)-3-undecylacridine-1,2-dione.
What is the SMILES notation for 4-hydroxy-7-methoxy-9-(4-nitrophenyl)-3-undecylacridine-1,2-dione?
The canonical SMILES for 4-hydroxy-7-methoxy-9-(4-nitrophenyl)-3-undecylacridine-1,2-dione is CCCCCCCCCCCC1=C(O)c2nc3ccc(OC)cc3c(-c3ccc([N+](=O)[O-])cc3)c2C(=O)C1=O.
What is the InChIKey of 4-hydroxy-7-methoxy-9-(4-nitrophenyl)-3-undecylacridine-1,2-dione?
The InChIKey is IEQVXBNICYTIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-3-4-5-6-7-8-9-10-11-12-23-29(34)28-27(31(36)30(23)35)26(20-13-15-21(16-14-20)33(37)38)24-19-22(39-2)17-18-25(24)32-28/h13-19,34H,3-12H2,1-2H3.
What are the key properties of 4-hydroxy-7-methoxy-9-(4-nitrophenyl)-3-undecylacridine-1,2-dione?
4-hydroxy-7-methoxy-9-(4-nitrophenyl)-3-undecylacridine-1,2-dione has a molecular weight of 530.62 g/mol, XLogP of 7.77, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-methoxy-9-(4-nitrophenyl)-3-undecylacridine-1,2-dione is sourced from PubChem (CID 171358812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).