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

C114H114N16O15 — CID 158046803

IUPAC2-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
SMILESCCCCC(CC)COC(=O)/C(C#N)=C1/c2ccccc2C(=O)c2cncnc21.CCCCC(CC)COC(=O)/C(C#N)=C1\c2ccccc2C(=O)c2cccnc21.CCCCC(CC)COC(=O)/C(C#N)=C1\c2cccnc2C(=O)c2cccnc21.CCCCC(CC)COC(=O)/C(C#N)=C1\c2cncnc2C(=O)c2cncnc21.CCCCC(CC)COC(=O)C(C#N)=C1c2ncccc2C(=O)c2cccnc21
InChIInChI=1S/C24H24N2O3.3C23H23N3O3.C21H21N5O3/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;1-3-5-8-15(4-2)14-29-23(28)18(13-24)19-16-9-6-12-26-21(16)22(27)17-10-7-11-25-20(17)19;1-3-5-8-15(4-2)14-29-23(28)18(13-24)19-20-16(9-6-11-25-20)22(27)17-10-7-12-26-21(17)19;1-3-5-8-15(4-2)13-29-23(28)18(11-24)20-16-9-6-7-10-17(16)22(27)19-12-25-14-26-21(19)20;1-3-5-6-13(4-2)10-29-21(28)14(7-22)17-15-8-23-12-26-19(15)20(27)16-9-24-11-25-18(16)17/h6-8,10-13,16H,3-5,9,15H2,1-2H3;2*6-7,9-12,15H,3-5,8,14H2,1-2H3;6-7,9-10,12,14-15H,3-5,8,13H2,1-2H3;8-9,11-13H,3-6,10H2,1-2H3/b21-20+;19-18+;;20-18-;17-14+
InChIKeyFIZYUZJOGDZHLY-XSNGHICGSA-N
MW1948.26 g/mol
LogP19.93
Rot. Bonds35

About 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

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 (PubChem CID 158046803) has the molecular formula C114H114N16O15 and a molecular weight of 1948.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158046803
Molecular FormulaC114H114N16O15
Molecular Weight1948.26 g/mol
Exact Mass1946.86
IUPAC Name2-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
SMILESCCCCC(CC)COC(=O)/C(C#N)=C1/c2ccccc2C(=O)c2cncnc21.CCCCC(CC)COC(=O)/C(C#N)=C1\c2ccccc2C(=O)c2cccnc21.CCCCC(CC)COC(=O)/C(C#N)=C1\c2cccnc2C(=O)c2cccnc21.CCCCC(CC)COC(=O)/C(C#N)=C1\c2cncnc2C(=O)c2cncnc21.CCCCC(CC)COC(=O)C(C#N)=C1c2ncccc2C(=O)c2cccnc21
InChIInChI=1S/C24H24N2O3.3C23H23N3O3.C21H21N5O3/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;1-3-5-8-15(4-2)14-29-23(28)18(13-24)19-16-9-6-12-26-21(16)22(27)17-10-7-11-25-20(17)19;1-3-5-8-15(4-2)14-29-23(28)18(13-24)19-20-16(9-6-11-25-20)22(27)17-10-7-12-26-21(17)19;1-3-5-8-15(4-2)13-29-23(28)18(11-24)20-16-9-6-7-10-17(16)22(27)19-12-25-14-26-21(19)20;1-3-5-6-13(4-2)10-29-21(28)14(7-22)17-15-8-23-12-26-19(15)20(27)16-9-24-11-25-18(16)17/h6-8,10-13,16H,3-5,9,15H2,1-2H3;2*6-7,9-12,15H,3-5,8,14H2,1-2H3;6-7,9-10,12,14-15H,3-5,8,13H2,1-2H3;8-9,11-13H,3-6,10H2,1-2H3/b21-20+;19-18+;;20-18-;17-14+
InChIKeyFIZYUZJOGDZHLY-XSNGHICGSA-N
XLogP19.93
TPSA477.59 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds35
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001948.26
LogP ≤ 519.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
2-ethylhexyl (2Z)-2-cyano-2-indeno[2,1-b]pyridin-9-ylideneacetate
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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-(9-oxoanthracen-2-ylidene)acetate
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2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate
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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
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
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-ethyldecyl) benzene-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CC)COC(=O)/C(C#N)=C1/c2ccccc2C(=O)c2cncnc21.CCCCC(CC)COC(=O)/C(C#N)=C1\c2ccccc2C(=O)c2cccnc21.CCCCC(CC)COC(=O)/C(C#N)=C1\c2cccnc2C(=O)c2cccnc21.CCCCC(CC)COC(=O)/C(C#N)=C1\c2cncnc2C(=O)c2cncnc21.CCCCC(CC)COC(=O)C(C#N)=C1c2ncccc2C(=O)c2cccnc21.
What is the InChIKey of 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?
The InChIKey is FIZYUZJOGDZHLY-XSNGHICGSA-N. The full InChI is InChI=1S/C24H24N2O3.3C23H23N3O3.C21H21N5O3/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;1-3-5-8-15(4-2)14-29-23(28)18(13-24)19-16-9-6-12-26-21(16)22(27)17-10-7-11-25-20(17)19;1-3-5-8-15(4-2)14-29-23(28)18(13-24)19-20-16(9-6-11-25-20)22(27)17-10-7-12-26-21(17)19;1-3-5-8-15(4-2)13-29-23(28)18(11-24)20-16-9-6-7-10-17(16)22(27)19-12-25-14-26-21(19)20;1-3-5-6-13(4-2)10-29-21(28)14(7-22)17-15-8-23-12-26-19(15)20(27)16-9-24-11-25-18(16)17/h6-8,10-13,16H,3-5,9,15H2,1-2H3;2*6-7,9-12,15H,3-5,8,14H2,1-2H3;6-7,9-10,12,14-15H,3-5,8,13H2,1-2H3;8-9,11-13H,3-6,10H2,1-2H3/b21-20+;19-18+;;20-18-;17-14+.
What are the key properties of 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?
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 has a molecular weight of 1948.26 g/mol, XLogP of 19.93, 35 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158046803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).