bis[7,8-dimethoxy-5-(4-methoxyphenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] (Z)-but-2-enedioate

C42H46N2O12 — CID 67931956

IUPACbis[7,8-dimethoxy-5-(4-methoxyphenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] (Z)-but-2-enedioate
SMILESCOc1ccc(OC2(OC(=O)/C=C\C(=O)OC3(Oc4ccc(OC)cc4)CNCCc4cc(OC)c(OC)cc43)CNCCc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C42H46N2O12/c1-47-29-7-11-31(12-8-29)53-41(25-43-19-17-27-21-35(49-3)37(51-5)23-33(27)41)55-39(45)15-16-40(46)56-42(54-32-13-9-30(48-2)10-14-32)26-44-20-18-28-22-36(50-4)38(52-6)24-34(28)42/h7-16,21-24,43-44H,17-20,25-26H2,1-6H3/b16-15-
InChIKeyJGQSZBHDPLKWHG-NXVVXOECSA-N
MW770.83 g/mol
LogP4.84
Rot. Bonds14

About bis[7,8-dimethoxy-5-(4-methoxyphenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] (Z)-but-2-enedioate

bis[7,8-dimethoxy-5-(4-methoxyphenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] (Z)-but-2-enedioate (PubChem CID 67931956) has the molecular formula C42H46N2O12 and a molecular weight of 770.83 g/mol. Its IUPAC name is bis[7,8-dimethoxy-5-(4-methoxyphenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[7,8-dimethoxy-5-(4-methoxyphenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] (Z)-but-2-enedioate
PubChem CID67931956
Molecular FormulaC42H46N2O12
Molecular Weight770.83 g/mol
Exact Mass770.31
IUPAC Namebis[7,8-dimethoxy-5-(4-methoxyphenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] (Z)-but-2-enedioate
SMILESCOc1ccc(OC2(OC(=O)/C=C\C(=O)OC3(Oc4ccc(OC)cc4)CNCCc4cc(OC)c(OC)cc43)CNCCc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C42H46N2O12/c1-47-29-7-11-31(12-8-29)53-41(25-43-19-17-27-21-35(49-3)37(51-5)23-33(27)41)55-39(45)15-16-40(46)56-42(54-32-13-9-30(48-2)10-14-32)26-44-20-18-28-22-36(50-4)38(52-6)24-34(28)42/h7-16,21-24,43-44H,17-20,25-26H2,1-6H3/b16-15-
InChIKeyJGQSZBHDPLKWHG-NXVVXOECSA-N
XLogP4.84
TPSA150.50 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.83
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[7,8-dimethoxy-5-(4-methoxyphenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] (Z)-but-2-enedioate?
The IUPAC name of bis[7,8-dimethoxy-5-(4-methoxyphenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] (Z)-but-2-enedioate (CID 67931956) is bis[7,8-dimethoxy-5-(4-methoxyphenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[7,8-dimethoxy-5-(4-methoxyphenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] (Z)-but-2-enedioate?
The canonical SMILES for bis[7,8-dimethoxy-5-(4-methoxyphenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] (Z)-but-2-enedioate is COc1ccc(OC2(OC(=O)/C=C\C(=O)OC3(Oc4ccc(OC)cc4)CNCCc4cc(OC)c(OC)cc43)CNCCc3cc(OC)c(OC)cc32)cc1.
What is the InChIKey of bis[7,8-dimethoxy-5-(4-methoxyphenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] (Z)-but-2-enedioate?
The InChIKey is JGQSZBHDPLKWHG-NXVVXOECSA-N. The full InChI is InChI=1S/C42H46N2O12/c1-47-29-7-11-31(12-8-29)53-41(25-43-19-17-27-21-35(49-3)37(51-5)23-33(27)41)55-39(45)15-16-40(46)56-42(54-32-13-9-30(48-2)10-14-32)26-44-20-18-28-22-36(50-4)38(52-6)24-34(28)42/h7-16,21-24,43-44H,17-20,25-26H2,1-6H3/b16-15-.
What are the key properties of bis[7,8-dimethoxy-5-(4-methoxyphenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] (Z)-but-2-enedioate?
bis[7,8-dimethoxy-5-(4-methoxyphenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] (Z)-but-2-enedioate has a molecular weight of 770.83 g/mol, XLogP of 4.84, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[7,8-dimethoxy-5-(4-methoxyphenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 67931956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).