4-bromo-3-methoxyaniline;6-bromo-7-methoxyquinoline;6-bromoquinolin-7-ol;carbanide;ethyl (E)-4-(6-bromoquinolin-7-yl)oxybut-2-enoate;ethyl 2-furo[3,2-g]quinolin-3-ylacetate;bis(3-furo[3,2-g]quinolin-3-ylpiperidine-2,6-dione);tungsten

C89H76Br4N9O15W- — CID 158404297

IUPAC4-bromo-3-methoxyaniline;6-bromo-7-methoxyquinoline;6-bromoquinolin-7-ol;carbanide;ethyl (E)-4-(6-bromoquinolin-7-yl)oxybut-2-enoate;ethyl 2-furo[3,2-g]quinolin-3-ylacetate;bis(3-furo[3,2-g]quinolin-3-ylpiperidine-2,6-dione);tungsten
SMILESCCOC(=O)/C=C/COc1cc2ncccc2cc1Br.CCOC(=O)Cc1coc2cc3ncccc3cc12.COc1cc(N)ccc1Br.COc1cc2ncccc2cc1Br.O=C1CCC(c2coc3cc4ncccc4cc23)C(=O)N1.O=C1CCC(c2coc3cc4ncccc4cc23)C(=O)N1.Oc1cc2ncccc2cc1Br.[CH3-].[W]
InChIInChI=1S/2C16H12N2O3.C15H14BrNO3.C15H13NO3.C10H8BrNO.C9H6BrNO.C7H8BrNO.CH3.W/c2*19-15-4-3-10(16(20)18-15)12-8-21-14-7-13-9(6-11(12)14)2-1-5-17-13;1-2-19-15(18)6-4-8-20-14-10-13-11(9-12(14)16)5-3-7-17-13;1-2-18-15(17)7-11-9-19-14-8-13-10(6-12(11)14)4-3-5-16-13;1-13-10-6-9-7(5-8(10)11)3-2-4-12-9;10-7-4-6-2-1-3-11-8(6)5-9(7)12;1-10-7-4-5(9)2-3-6(7)8;;/h2*1-2,5-8,10H,3-4H2,(H,18,19,20);3-7,9-10H,2,8H2,1H3;3-6,8-9H,2,7H2,1H3;2-6H,1H3;1-5,12H;2-4H,9H2,1H3;1H3;/q;;;;;;;-1;/b;;6-4+;;;;;;
InChIKeyXRTOFSHGXDVSDM-PMYDVUOBSA-N
MW2015.09 g/mol
LogP19.78
Rot. Bonds12

About 4-bromo-3-methoxyaniline;6-bromo-7-methoxyquinoline;6-bromoquinolin-7-ol;carbanide;ethyl (E)-4-(6-bromoquinolin-7-yl)oxybut-2-enoate;ethyl 2-furo[3,2-g]quinolin-3-ylacetate;bis(3-furo[3,2-g]quinolin-3-ylpiperidine-2,6-dione);tungsten

4-bromo-3-methoxyaniline;6-bromo-7-methoxyquinoline;6-bromoquinolin-7-ol;carbanide;ethyl (E)-4-(6-bromoquinolin-7-yl)oxybut-2-enoate;ethyl 2-furo[3,2-g]quinolin-3-ylacetate;bis(3-furo[3,2-g]quinolin-3-ylpiperidine-2,6-dione);tungsten (PubChem CID 158404297) has the molecular formula C89H76Br4N9O15W- and a molecular weight of 2015.09 g/mol. Its IUPAC name is 4-bromo-3-methoxyaniline;6-bromo-7-methoxyquinoline;6-bromoquinolin-7-ol;carbanide;ethyl (E)-4-(6-bromoquinolin-7-yl)oxybut-2-enoate;ethyl 2-furo[3,2-g]quinolin-3-ylacetate;bis(3-furo[3,2-g]quinolin-3-ylpiperidine-2,6-dione);tungsten.

Molecular Properties

Compound Name4-bromo-3-methoxyaniline;6-bromo-7-methoxyquinoline;6-bromoquinolin-7-ol;carbanide;ethyl (E)-4-(6-bromoquinolin-7-yl)oxybut-2-enoate;ethyl 2-furo[3,2-g]quinolin-3-ylacetate;bis(3-furo[3,2-g]quinolin-3-ylpiperidine-2,6-dione);tungsten
PubChem CID158404297
Molecular FormulaC89H76Br4N9O15W-
Molecular Weight2015.09 g/mol
Exact Mass2010.17
IUPAC Name4-bromo-3-methoxyaniline;6-bromo-7-methoxyquinoline;6-bromoquinolin-7-ol;carbanide;ethyl (E)-4-(6-bromoquinolin-7-yl)oxybut-2-enoate;ethyl 2-furo[3,2-g]quinolin-3-ylacetate;bis(3-furo[3,2-g]quinolin-3-ylpiperidine-2,6-dione);tungsten
SMILESCCOC(=O)/C=C/COc1cc2ncccc2cc1Br.CCOC(=O)Cc1coc2cc3ncccc3cc12.COc1cc(N)ccc1Br.COc1cc2ncccc2cc1Br.O=C1CCC(c2coc3cc4ncccc4cc23)C(=O)N1.O=C1CCC(c2coc3cc4ncccc4cc23)C(=O)N1.Oc1cc2ncccc2cc1Br.[CH3-].[W]
InChIInChI=1S/2C16H12N2O3.C15H14BrNO3.C15H13NO3.C10H8BrNO.C9H6BrNO.C7H8BrNO.CH3.W/c2*19-15-4-3-10(16(20)18-15)12-8-21-14-7-13-9(6-11(12)14)2-1-5-17-13;1-2-19-15(18)6-4-8-20-14-10-13-11(9-12(14)16)5-3-7-17-13;1-2-18-15(17)7-11-9-19-14-8-13-10(6-12(11)14)4-3-5-16-13;1-13-10-6-9-7(5-8(10)11)3-2-4-12-9;10-7-4-6-2-1-3-11-8(6)5-9(7)12;1-10-7-4-5(9)2-3-6(7)8;;/h2*1-2,5-8,10H,3-4H2,(H,18,19,20);3-7,9-10H,2,8H2,1H3;3-6,8-9H,2,7H2,1H3;2-6H,1H3;1-5,12H;2-4H,9H2,1H3;1H3;/q;;;;;;;-1;/b;;6-4+;;;;;;
InChIKeyXRTOFSHGXDVSDM-PMYDVUOBSA-N
XLogP19.78
TPSA335.64 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002015.09
LogP ≤ 519.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxyaniline;6-bromo-7-methoxyquinoline;6-bromoquinolin-7-ol;carbanide;ethyl (E)-4-(6-bromoquinolin-7-yl)oxybut-2-enoate;ethyl 2-furo[3,2-g]quinolin-3-ylacetate;bis(3-furo[3,2-g]quinolin-3-ylpiperidine-2,6-dione);tungsten?
The IUPAC name of 4-bromo-3-methoxyaniline;6-bromo-7-methoxyquinoline;6-bromoquinolin-7-ol;carbanide;ethyl (E)-4-(6-bromoquinolin-7-yl)oxybut-2-enoate;ethyl 2-furo[3,2-g]quinolin-3-ylacetate;bis(3-furo[3,2-g]quinolin-3-ylpiperidine-2,6-dione);tungsten (CID 158404297) is 4-bromo-3-methoxyaniline;6-bromo-7-methoxyquinoline;6-bromoquinolin-7-ol;carbanide;ethyl (E)-4-(6-bromoquinolin-7-yl)oxybut-2-enoate;ethyl 2-furo[3,2-g]quinolin-3-ylacetate;bis(3-furo[3,2-g]quinolin-3-ylpiperidine-2,6-dione);tungsten.
What is the SMILES notation for 4-bromo-3-methoxyaniline;6-bromo-7-methoxyquinoline;6-bromoquinolin-7-ol;carbanide;ethyl (E)-4-(6-bromoquinolin-7-yl)oxybut-2-enoate;ethyl 2-furo[3,2-g]quinolin-3-ylacetate;bis(3-furo[3,2-g]quinolin-3-ylpiperidine-2,6-dione);tungsten?
The canonical SMILES for 4-bromo-3-methoxyaniline;6-bromo-7-methoxyquinoline;6-bromoquinolin-7-ol;carbanide;ethyl (E)-4-(6-bromoquinolin-7-yl)oxybut-2-enoate;ethyl 2-furo[3,2-g]quinolin-3-ylacetate;bis(3-furo[3,2-g]quinolin-3-ylpiperidine-2,6-dione);tungsten is CCOC(=O)/C=C/COc1cc2ncccc2cc1Br.CCOC(=O)Cc1coc2cc3ncccc3cc12.COc1cc(N)ccc1Br.COc1cc2ncccc2cc1Br.O=C1CCC(c2coc3cc4ncccc4cc23)C(=O)N1.O=C1CCC(c2coc3cc4ncccc4cc23)C(=O)N1.Oc1cc2ncccc2cc1Br.[CH3-].[W].
What is the InChIKey of 4-bromo-3-methoxyaniline;6-bromo-7-methoxyquinoline;6-bromoquinolin-7-ol;carbanide;ethyl (E)-4-(6-bromoquinolin-7-yl)oxybut-2-enoate;ethyl 2-furo[3,2-g]quinolin-3-ylacetate;bis(3-furo[3,2-g]quinolin-3-ylpiperidine-2,6-dione);tungsten?
The InChIKey is XRTOFSHGXDVSDM-PMYDVUOBSA-N. The full InChI is InChI=1S/2C16H12N2O3.C15H14BrNO3.C15H13NO3.C10H8BrNO.C9H6BrNO.C7H8BrNO.CH3.W/c2*19-15-4-3-10(16(20)18-15)12-8-21-14-7-13-9(6-11(12)14)2-1-5-17-13;1-2-19-15(18)6-4-8-20-14-10-13-11(9-12(14)16)5-3-7-17-13;1-2-18-15(17)7-11-9-19-14-8-13-10(6-12(11)14)4-3-5-16-13;1-13-10-6-9-7(5-8(10)11)3-2-4-12-9;10-7-4-6-2-1-3-11-8(6)5-9(7)12;1-10-7-4-5(9)2-3-6(7)8;;/h2*1-2,5-8,10H,3-4H2,(H,18,19,20);3-7,9-10H,2,8H2,1H3;3-6,8-9H,2,7H2,1H3;2-6H,1H3;1-5,12H;2-4H,9H2,1H3;1H3;/q;;;;;;;-1;/b;;6-4+;;;;;;.
What are the key properties of 4-bromo-3-methoxyaniline;6-bromo-7-methoxyquinoline;6-bromoquinolin-7-ol;carbanide;ethyl (E)-4-(6-bromoquinolin-7-yl)oxybut-2-enoate;ethyl 2-furo[3,2-g]quinolin-3-ylacetate;bis(3-furo[3,2-g]quinolin-3-ylpiperidine-2,6-dione);tungsten?
4-bromo-3-methoxyaniline;6-bromo-7-methoxyquinoline;6-bromoquinolin-7-ol;carbanide;ethyl (E)-4-(6-bromoquinolin-7-yl)oxybut-2-enoate;ethyl 2-furo[3,2-g]quinolin-3-ylacetate;bis(3-furo[3,2-g]quinolin-3-ylpiperidine-2,6-dione);tungsten has a molecular weight of 2015.09 g/mol, XLogP of 19.78, 12 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxyaniline;6-bromo-7-methoxyquinoline;6-bromoquinolin-7-ol;carbanide;ethyl (E)-4-(6-bromoquinolin-7-yl)oxybut-2-enoate;ethyl 2-furo[3,2-g]quinolin-3-ylacetate;bis(3-furo[3,2-g]quinolin-3-ylpiperidine-2,6-dione);tungsten is sourced from PubChem (CID 158404297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).