(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid

C18H23NO10 — CID 70446232

IUPAC(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCNC(=O)Oc1cccc2c1OC(C)(C)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H15NO3.C6H8O7/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6H,7H2,1-3H3,(H,13,14);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyDBUXMEXTBKFLDL-UHFFFAOYSA-N
MW413.38 g/mol
LogP0.87
Rot. Bonds6

About (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 70446232) has the molecular formula C18H23NO10 and a molecular weight of 413.38 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID70446232
Molecular FormulaC18H23NO10
Molecular Weight413.38 g/mol
Exact Mass413.13
IUPAC Name(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCNC(=O)Oc1cccc2c1OC(C)(C)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H15NO3.C6H8O7/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6H,7H2,1-3H3,(H,13,14);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyDBUXMEXTBKFLDL-UHFFFAOYSA-N
XLogP0.87
TPSA179.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 70446232) is (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid is CNC(=O)Oc1cccc2c1OC(C)(C)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is DBUXMEXTBKFLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.C6H8O7/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6H,7H2,1-3H3,(H,13,14);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid?
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 413.38 g/mol, XLogP of 0.87, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 70446232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).