2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane

C31H33N2O7- — CID 158899104

IUPAC2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane
SMILESC.C.C=c1ccc2c(c1)Oc1cc(N(C)C)ccc1C=2c1ccccc1C(=O)[O-].CC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C23H19NO3.C6H7NO4.2CH4/c1-14-8-10-18-20(12-14)27-21-13-15(24(2)3)9-11-19(21)22(18)16-6-4-5-7-17(16)23(25)26;1-4(8)11-7-5(9)2-3-6(7)10;;/h4-13H,1H2,2-3H3,(H,25,26);2-3H2,1H3;2*1H4/p-1
InChIKeyJFEZDMHNMJVLGO-UHFFFAOYSA-M
MW545.61 g/mol
LogP2.77
Rot. Bonds4

About 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane

2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane (PubChem CID 158899104) has the molecular formula C31H33N2O7- and a molecular weight of 545.61 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane.

Molecular Properties

Compound Name2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane
PubChem CID158899104
Molecular FormulaC31H33N2O7-
Molecular Weight545.61 g/mol
Exact Mass545.23
IUPAC Name2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane
SMILESC.C.C=c1ccc2c(c1)Oc1cc(N(C)C)ccc1C=2c1ccccc1C(=O)[O-].CC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C23H19NO3.C6H7NO4.2CH4/c1-14-8-10-18-20(12-14)27-21-13-15(24(2)3)9-11-19(21)22(18)16-6-4-5-7-17(16)23(25)26;1-4(8)11-7-5(9)2-3-6(7)10;;/h4-13H,1H2,2-3H3,(H,25,26);2-3H2,1H3;2*1H4/p-1
InChIKeyJFEZDMHNMJVLGO-UHFFFAOYSA-M
XLogP2.77
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane?
The IUPAC name of 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane (CID 158899104) is 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane.
What is the SMILES notation for 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane?
The canonical SMILES for 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane is C.C.C=c1ccc2c(c1)Oc1cc(N(C)C)ccc1C=2c1ccccc1C(=O)[O-].CC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane?
The InChIKey is JFEZDMHNMJVLGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H19NO3.C6H7NO4.2CH4/c1-14-8-10-18-20(12-14)27-21-13-15(24(2)3)9-11-19(21)22(18)16-6-4-5-7-17(16)23(25)26;1-4(8)11-7-5(9)2-3-6(7)10;;/h4-13H,1H2,2-3H3,(H,25,26);2-3H2,1H3;2*1H4/p-1.
What are the key properties of 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane?
2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane has a molecular weight of 545.61 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoate;(2,5-dioxopyrrolidin-1-yl) acetate;methane is sourced from PubChem (CID 158899104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).