dimethyl 2-(4-bromophenyl)-1-[(4-bromophenyl)methyl]-7,10,10-trimethyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate

C33H35Br2NO4 — CID 177449164

IUPACdimethyl 2-(4-bromophenyl)-1-[(4-bromophenyl)methyl]-7,10,10-trimethyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2Cc3cc(C)ccc3C(C)(C)C2N(Cc2ccc(Br)cc2)C1c1ccc(Br)cc1
InChIInChI=1S/C33H35Br2NO4/c1-20-6-15-27-23(16-20)17-24-18-33(30(37)39-4,31(38)40-5)29(22-9-13-26(35)14-10-22)36(28(24)32(27,2)3)19-21-7-11-25(34)12-8-21/h6-16,24,28-29H,17-19H2,1-5H3
InChIKeyRUXHAAIYAWNHDX-UHFFFAOYSA-N
MW669.45 g/mol
LogP7.32
Rot. Bonds5

About dimethyl 2-(4-bromophenyl)-1-[(4-bromophenyl)methyl]-7,10,10-trimethyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate

dimethyl 2-(4-bromophenyl)-1-[(4-bromophenyl)methyl]-7,10,10-trimethyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate (PubChem CID 177449164) has the molecular formula C33H35Br2NO4 and a molecular weight of 669.45 g/mol. Its IUPAC name is dimethyl 2-(4-bromophenyl)-1-[(4-bromophenyl)methyl]-7,10,10-trimethyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-bromophenyl)-1-[(4-bromophenyl)methyl]-7,10,10-trimethyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate
PubChem CID177449164
Molecular FormulaC33H35Br2NO4
Molecular Weight669.45 g/mol
Exact Mass667.09
IUPAC Namedimethyl 2-(4-bromophenyl)-1-[(4-bromophenyl)methyl]-7,10,10-trimethyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2Cc3cc(C)ccc3C(C)(C)C2N(Cc2ccc(Br)cc2)C1c1ccc(Br)cc1
InChIInChI=1S/C33H35Br2NO4/c1-20-6-15-27-23(16-20)17-24-18-33(30(37)39-4,31(38)40-5)29(22-9-13-26(35)14-10-22)36(28(24)32(27,2)3)19-21-7-11-25(34)12-8-21/h6-16,24,28-29H,17-19H2,1-5H3
InChIKeyRUXHAAIYAWNHDX-UHFFFAOYSA-N
XLogP7.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.45
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-(4-bromophenyl)-1-[(4-bromophenyl)methyl]-7,10,10-trimethyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-bromophenyl)-1-[(4-bromophenyl)methyl]-7,10,10-trimethyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate?
The IUPAC name of dimethyl 2-(4-bromophenyl)-1-[(4-bromophenyl)methyl]-7,10,10-trimethyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate (CID 177449164) is dimethyl 2-(4-bromophenyl)-1-[(4-bromophenyl)methyl]-7,10,10-trimethyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-bromophenyl)-1-[(4-bromophenyl)methyl]-7,10,10-trimethyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-bromophenyl)-1-[(4-bromophenyl)methyl]-7,10,10-trimethyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)CC2Cc3cc(C)ccc3C(C)(C)C2N(Cc2ccc(Br)cc2)C1c1ccc(Br)cc1.
What is the InChIKey of dimethyl 2-(4-bromophenyl)-1-[(4-bromophenyl)methyl]-7,10,10-trimethyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate?
The InChIKey is RUXHAAIYAWNHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Br2NO4/c1-20-6-15-27-23(16-20)17-24-18-33(30(37)39-4,31(38)40-5)29(22-9-13-26(35)14-10-22)36(28(24)32(27,2)3)19-21-7-11-25(34)12-8-21/h6-16,24,28-29H,17-19H2,1-5H3.
What are the key properties of dimethyl 2-(4-bromophenyl)-1-[(4-bromophenyl)methyl]-7,10,10-trimethyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate?
dimethyl 2-(4-bromophenyl)-1-[(4-bromophenyl)methyl]-7,10,10-trimethyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate has a molecular weight of 669.45 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-bromophenyl)-1-[(4-bromophenyl)methyl]-7,10,10-trimethyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate is sourced from PubChem (CID 177449164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).