1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4-methoxy-N,6,7-trimethylnaphthalene-2-carboxamide;9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-methoxy-2,6,7-trimethyl-3H-benzo[f]isoindol-1-one;ethane;trimethylalumane

C73H77AlN2O14 — CID 159009410

IUPAC1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4-methoxy-N,6,7-trimethylnaphthalene-2-carboxamide;9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-methoxy-2,6,7-trimethyl-3H-benzo[f]isoindol-1-one;ethane;trimethylalumane
SMILESCC.CNC(=O)c1c(CO)c(OC)c2cc(C)c(C)cc2c1-c1ccc2c(c1)OCO2.COc1c2c(c(-c3ccc4c(c3)OCO4)c3cc(C)c(C)cc13)C(=O)N(C)C2.COc1c2c(c(-c3ccc4c(c3)OCO4)c3cc(C)c(C)cc13)C(=O)OC2.C[Al](C)C
InChIInChI=1S/C23H23NO5.C23H21NO4.C22H18O5.C2H6.3CH3.Al/c1-12-7-15-16(8-13(12)2)22(27-4)17(10-25)21(23(26)24-3)20(15)14-5-6-18-19(9-14)29-11-28-18;1-12-7-15-16(8-13(12)2)22(26-4)17-10-24(3)23(25)21(17)20(15)14-5-6-18-19(9-14)28-11-27-18;1-11-6-14-15(7-12(11)2)21(24-3)16-9-25-22(23)20(16)19(14)13-4-5-17-18(8-13)27-10-26-17;1-2;;;;/h5-9,25H,10-11H2,1-4H3,(H,24,26);5-9H,10-11H2,1-4H3;4-8H,9-10H2,1-3H3;1-2H3;3*1H3;
InChIKeyLHRVLJUNMOARIB-UHFFFAOYSA-N
MW1233.40 g/mol
LogP15.09
Rot. Bonds8

About 1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4-methoxy-N,6,7-trimethylnaphthalene-2-carboxamide;9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-methoxy-2,6,7-trimethyl-3H-benzo[f]isoindol-1-one;ethane;trimethylalumane

1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4-methoxy-N,6,7-trimethylnaphthalene-2-carboxamide;9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-methoxy-2,6,7-trimethyl-3H-benzo[f]isoindol-1-one;ethane;trimethylalumane (PubChem CID 159009410) has the molecular formula C73H77AlN2O14 and a molecular weight of 1233.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4-methoxy-N,6,7-trimethylnaphthalene-2-carboxamide;9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-methoxy-2,6,7-trimethyl-3H-benzo[f]isoindol-1-one;ethane;trimethylalumane.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4-methoxy-N,6,7-trimethylnaphthalene-2-carboxamide;9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-methoxy-2,6,7-trimethyl-3H-benzo[f]isoindol-1-one;ethane;trimethylalumane
PubChem CID159009410
Molecular FormulaC73H77AlN2O14
Molecular Weight1233.40 g/mol
Exact Mass1232.52
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4-methoxy-N,6,7-trimethylnaphthalene-2-carboxamide;9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-methoxy-2,6,7-trimethyl-3H-benzo[f]isoindol-1-one;ethane;trimethylalumane
SMILESCC.CNC(=O)c1c(CO)c(OC)c2cc(C)c(C)cc2c1-c1ccc2c(c1)OCO2.COc1c2c(c(-c3ccc4c(c3)OCO4)c3cc(C)c(C)cc13)C(=O)N(C)C2.COc1c2c(c(-c3ccc4c(c3)OCO4)c3cc(C)c(C)cc13)C(=O)OC2.C[Al](C)C
InChIInChI=1S/C23H23NO5.C23H21NO4.C22H18O5.C2H6.3CH3.Al/c1-12-7-15-16(8-13(12)2)22(27-4)17(10-25)21(23(26)24-3)20(15)14-5-6-18-19(9-14)29-11-28-18;1-12-7-15-16(8-13(12)2)22(26-4)17-10-24(3)23(25)21(17)20(15)14-5-6-18-19(9-14)28-11-27-18;1-11-6-14-15(7-12(11)2)21(24-3)16-9-25-22(23)20(16)19(14)13-4-5-17-18(8-13)27-10-26-17;1-2;;;;/h5-9,25H,10-11H2,1-4H3,(H,24,26);5-9H,10-11H2,1-4H3;4-8H,9-10H2,1-3H3;1-2H3;3*1H3;
InChIKeyLHRVLJUNMOARIB-UHFFFAOYSA-N
XLogP15.09
TPSA179.01 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.40
LogP ≤ 515.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4-methoxy-N,6,7-trimethylnaphthalene-2-carboxamide;9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-methoxy-2,6,7-trimethyl-3H-benzo[f]isoindol-1-one;ethane;trimethylalumane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4-methoxy-N,6,7-trimethylnaphthalene-2-carboxamide;9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-methoxy-2,6,7-trimethyl-3H-benzo[f]isoindol-1-one;ethane;trimethylalumane?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4-methoxy-N,6,7-trimethylnaphthalene-2-carboxamide;9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-methoxy-2,6,7-trimethyl-3H-benzo[f]isoindol-1-one;ethane;trimethylalumane (CID 159009410) is 1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4-methoxy-N,6,7-trimethylnaphthalene-2-carboxamide;9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-methoxy-2,6,7-trimethyl-3H-benzo[f]isoindol-1-one;ethane;trimethylalumane.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4-methoxy-N,6,7-trimethylnaphthalene-2-carboxamide;9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-methoxy-2,6,7-trimethyl-3H-benzo[f]isoindol-1-one;ethane;trimethylalumane?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4-methoxy-N,6,7-trimethylnaphthalene-2-carboxamide;9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-methoxy-2,6,7-trimethyl-3H-benzo[f]isoindol-1-one;ethane;trimethylalumane is CC.CNC(=O)c1c(CO)c(OC)c2cc(C)c(C)cc2c1-c1ccc2c(c1)OCO2.COc1c2c(c(-c3ccc4c(c3)OCO4)c3cc(C)c(C)cc13)C(=O)N(C)C2.COc1c2c(c(-c3ccc4c(c3)OCO4)c3cc(C)c(C)cc13)C(=O)OC2.C[Al](C)C.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4-methoxy-N,6,7-trimethylnaphthalene-2-carboxamide;9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-methoxy-2,6,7-trimethyl-3H-benzo[f]isoindol-1-one;ethane;trimethylalumane?
The InChIKey is LHRVLJUNMOARIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5.C23H21NO4.C22H18O5.C2H6.3CH3.Al/c1-12-7-15-16(8-13(12)2)22(27-4)17(10-25)21(23(26)24-3)20(15)14-5-6-18-19(9-14)29-11-28-18;1-12-7-15-16(8-13(12)2)22(26-4)17-10-24(3)23(25)21(17)20(15)14-5-6-18-19(9-14)28-11-27-18;1-11-6-14-15(7-12(11)2)21(24-3)16-9-25-22(23)20(16)19(14)13-4-5-17-18(8-13)27-10-26-17;1-2;;;;/h5-9,25H,10-11H2,1-4H3,(H,24,26);5-9H,10-11H2,1-4H3;4-8H,9-10H2,1-3H3;1-2H3;3*1H3;.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4-methoxy-N,6,7-trimethylnaphthalene-2-carboxamide;9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-methoxy-2,6,7-trimethyl-3H-benzo[f]isoindol-1-one;ethane;trimethylalumane?
1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4-methoxy-N,6,7-trimethylnaphthalene-2-carboxamide;9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-methoxy-2,6,7-trimethyl-3H-benzo[f]isoindol-1-one;ethane;trimethylalumane has a molecular weight of 1233.40 g/mol, XLogP of 15.09, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4-methoxy-N,6,7-trimethylnaphthalene-2-carboxamide;9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-methoxy-2,6,7-trimethyl-3H-benzo[f]isoindol-1-one;ethane;trimethylalumane is sourced from PubChem (CID 159009410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).