benzo[g]quinoline-5,10-dione;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxobenzo[g]quinolin-10-ylidene)acetate

C48H50N4O7 — CID 158728601

IUPACbenzo[g]quinoline-5,10-dione;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxobenzo[g]quinolin-10-ylidene)acetate
SMILESCCCCC(CC)COC(=O)/C(C#N)=C1\c2ccccc2C(=O)c2cccnc21.CCCCC(CC)COC(=O)CC#N.O=C1c2ccccc2C(=O)c2ncccc21
InChIInChI=1S/C24H24N2O3.C13H7NO2.C11H19NO2/c1-3-5-9-16(4-2)15-29-24(28)20(14-25)21-17-10-6-7-11-18(17)23(27)19-12-8-13-26-22(19)21;15-12-8-4-1-2-5-9(8)13(16)11-10(12)6-3-7-14-11;1-3-5-6-10(4-2)9-14-11(13)7-8-12/h6-8,10-13,16H,3-5,9,15H2,1-2H3;1-7H;10H,3-7,9H2,1-2H3/b21-20+;;
InChIKeyIKUWUBWMTOTWRU-SERMZQFOSA-N
MW794.95 g/mol
LogP9.23
Rot. Bonds14

About benzo[g]quinoline-5,10-dione;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxobenzo[g]quinolin-10-ylidene)acetate

benzo[g]quinoline-5,10-dione;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxobenzo[g]quinolin-10-ylidene)acetate (PubChem CID 158728601) has the molecular formula C48H50N4O7 and a molecular weight of 794.95 g/mol. Its IUPAC name is benzo[g]quinoline-5,10-dione;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxobenzo[g]quinolin-10-ylidene)acetate.

Molecular Properties

Compound Namebenzo[g]quinoline-5,10-dione;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxobenzo[g]quinolin-10-ylidene)acetate
PubChem CID158728601
Molecular FormulaC48H50N4O7
Molecular Weight794.95 g/mol
Exact Mass794.37
IUPAC Namebenzo[g]quinoline-5,10-dione;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxobenzo[g]quinolin-10-ylidene)acetate
SMILESCCCCC(CC)COC(=O)/C(C#N)=C1\c2ccccc2C(=O)c2cccnc21.CCCCC(CC)COC(=O)CC#N.O=C1c2ccccc2C(=O)c2ncccc21
InChIInChI=1S/C24H24N2O3.C13H7NO2.C11H19NO2/c1-3-5-9-16(4-2)15-29-24(28)20(14-25)21-17-10-6-7-11-18(17)23(27)19-12-8-13-26-22(19)21;15-12-8-4-1-2-5-9(8)13(16)11-10(12)6-3-7-14-11;1-3-5-6-10(4-2)9-14-11(13)7-8-12/h6-8,10-13,16H,3-5,9,15H2,1-2H3;1-7H;10H,3-7,9H2,1-2H3/b21-20+;;
InChIKeyIKUWUBWMTOTWRU-SERMZQFOSA-N
XLogP9.23
TPSA177.17 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.95
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzo[g]quinoline-5,10-dione;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxobenzo[g]quinolin-10-ylidene)acetate with MolForge

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Related Compounds

3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2Z)-2-cyano-2-(3,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)acetate
CID 160968224
2-ethylhexyl (2Z)-2-cyano-2-indeno[2,1-b]pyridin-9-ylideneacetate
CID 153378187
2-ethylhexyl (2Z)-2-cyano-2-(5-oxobenzo[g]quinazolin-10-ylidene)acetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxobenzo[g]quinolin-10-ylidene)acetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxopyrido[2,3-g]quinolin-10-ylidene)acetate;2-ethylhexyl 2-cyano-2-(5-oxopyrido[3,2-g]quinolin-10-ylidene)acetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxopyrimido[4,5-g]quinazolin-10-ylidene)acetate
CID 158046803
2-ethylhexyl (2Z)-2-cyano-2-(9-oxoanthracen-2-ylidene)acetate
CID 153378255
2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate
CID 153378262
2-ethylhexyl pyridine-2-carboxylate
CID 46198409
2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile
CID 159865523
2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
2-ethylhexyl 5-(9,10-dioxoanthracen-2-yl)-5-methylhexanoate
CID 54150955
2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate
CID 134497655
[9-(dicyanomethylidene)fluoren-4-yl] 3-ethylheptanoate
CID 87872247
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728

Frequently Asked Questions

What is the IUPAC name of benzo[g]quinoline-5,10-dione;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxobenzo[g]quinolin-10-ylidene)acetate?
The IUPAC name of benzo[g]quinoline-5,10-dione;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxobenzo[g]quinolin-10-ylidene)acetate (CID 158728601) is benzo[g]quinoline-5,10-dione;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxobenzo[g]quinolin-10-ylidene)acetate.
What is the SMILES notation for benzo[g]quinoline-5,10-dione;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxobenzo[g]quinolin-10-ylidene)acetate?
The canonical SMILES for benzo[g]quinoline-5,10-dione;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxobenzo[g]quinolin-10-ylidene)acetate is CCCCC(CC)COC(=O)/C(C#N)=C1\c2ccccc2C(=O)c2cccnc21.CCCCC(CC)COC(=O)CC#N.O=C1c2ccccc2C(=O)c2ncccc21.
What is the InChIKey of benzo[g]quinoline-5,10-dione;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxobenzo[g]quinolin-10-ylidene)acetate?
The InChIKey is IKUWUBWMTOTWRU-SERMZQFOSA-N. The full InChI is InChI=1S/C24H24N2O3.C13H7NO2.C11H19NO2/c1-3-5-9-16(4-2)15-29-24(28)20(14-25)21-17-10-6-7-11-18(17)23(27)19-12-8-13-26-22(19)21;15-12-8-4-1-2-5-9(8)13(16)11-10(12)6-3-7-14-11;1-3-5-6-10(4-2)9-14-11(13)7-8-12/h6-8,10-13,16H,3-5,9,15H2,1-2H3;1-7H;10H,3-7,9H2,1-2H3/b21-20+;;.
What are the key properties of benzo[g]quinoline-5,10-dione;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxobenzo[g]quinolin-10-ylidene)acetate?
benzo[g]quinoline-5,10-dione;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxobenzo[g]quinolin-10-ylidene)acetate has a molecular weight of 794.95 g/mol, XLogP of 9.23, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[g]quinoline-5,10-dione;2-ethylhexyl 2-cyanoacetate;2-ethylhexyl (2E)-2-cyano-2-(5-oxobenzo[g]quinolin-10-ylidene)acetate is sourced from PubChem (CID 158728601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).