bis(3-ethyl-7,8-dimethoxy-5-phenoxy-2,4-dihydro-1H-3-benzazepin-5-yl) (Z)-but-2-enedioate

C44H50N2O10 — CID 67930192

IUPACbis(3-ethyl-7,8-dimethoxy-5-phenoxy-2,4-dihydro-1H-3-benzazepin-5-yl) (Z)-but-2-enedioate
SMILESCCN1CCc2cc(OC)c(OC)cc2C(OC(=O)/C=C\C(=O)OC2(Oc3ccccc3)CN(CC)CCc3cc(OC)c(OC)cc32)(Oc2ccccc2)C1
InChIInChI=1S/C44H50N2O10/c1-7-45-23-21-31-25-37(49-3)39(51-5)27-35(31)43(29-45,53-33-15-11-9-12-16-33)55-41(47)19-20-42(48)56-44(54-34-17-13-10-14-18-34)30-46(8-2)24-22-32-26-38(50-4)40(52-6)28-36(32)44/h9-20,25-28H,7-8,21-24,29-30H2,1-6H3/b20-19-
InChIKeyVTZZMUKMEKNOST-VXPUYCOJSA-N
MW766.89 g/mol
LogP6.28
Rot. Bonds14

About bis(3-ethyl-7,8-dimethoxy-5-phenoxy-2,4-dihydro-1H-3-benzazepin-5-yl) (Z)-but-2-enedioate

bis(3-ethyl-7,8-dimethoxy-5-phenoxy-2,4-dihydro-1H-3-benzazepin-5-yl) (Z)-but-2-enedioate (PubChem CID 67930192) has the molecular formula C44H50N2O10 and a molecular weight of 766.89 g/mol. Its IUPAC name is bis(3-ethyl-7,8-dimethoxy-5-phenoxy-2,4-dihydro-1H-3-benzazepin-5-yl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(3-ethyl-7,8-dimethoxy-5-phenoxy-2,4-dihydro-1H-3-benzazepin-5-yl) (Z)-but-2-enedioate
PubChem CID67930192
Molecular FormulaC44H50N2O10
Molecular Weight766.89 g/mol
Exact Mass766.35
IUPAC Namebis(3-ethyl-7,8-dimethoxy-5-phenoxy-2,4-dihydro-1H-3-benzazepin-5-yl) (Z)-but-2-enedioate
SMILESCCN1CCc2cc(OC)c(OC)cc2C(OC(=O)/C=C\C(=O)OC2(Oc3ccccc3)CN(CC)CCc3cc(OC)c(OC)cc32)(Oc2ccccc2)C1
InChIInChI=1S/C44H50N2O10/c1-7-45-23-21-31-25-37(49-3)39(51-5)27-35(31)43(29-45,53-33-15-11-9-12-16-33)55-41(47)19-20-42(48)56-44(54-34-17-13-10-14-18-34)30-46(8-2)24-22-32-26-38(50-4)40(52-6)28-36(32)44/h9-20,25-28H,7-8,21-24,29-30H2,1-6H3/b20-19-
InChIKeyVTZZMUKMEKNOST-VXPUYCOJSA-N
XLogP6.28
TPSA114.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.89
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis(3-ethyl-7,8-dimethoxy-5-phenoxy-2,4-dihydro-1H-3-benzazepin-5-yl) (Z)-but-2-enedioate with MolForge

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Launch Full Analysis

Related Compounds

bis[5-(4-cyanophenoxy)-7,8-dimethoxy-3-methyl-2,4-dihydro-1H-3-benzazepin-5-yl] (Z)-but-2-enedioate
CID 67931954
bis[7,8-dimethoxy-5-(4-methoxyphenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] (Z)-but-2-enedioate
CID 67931956
but-2-enedioic acid;3-ethyl-7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepine
CID 67930193
2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 83956831
2-benzoyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinoline-1-carbaldehyde
CID 102421500
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenoxyphenyl)acetamide
CID 27197068
phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110756222
5,6-dimethoxy-1-(2-methylprop-2-enyl)-2,3-dihydroindene-1-carbaldehyde
CID 162733767
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 4899379
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methylbutanal
CID 62276756
3-ethyl-5-(4-fluorophenoxy)-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine;oxalic acid
CID 14349089
(1R)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 102150725

Frequently Asked Questions

What is the IUPAC name of bis(3-ethyl-7,8-dimethoxy-5-phenoxy-2,4-dihydro-1H-3-benzazepin-5-yl) (Z)-but-2-enedioate?
The IUPAC name of bis(3-ethyl-7,8-dimethoxy-5-phenoxy-2,4-dihydro-1H-3-benzazepin-5-yl) (Z)-but-2-enedioate (CID 67930192) is bis(3-ethyl-7,8-dimethoxy-5-phenoxy-2,4-dihydro-1H-3-benzazepin-5-yl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(3-ethyl-7,8-dimethoxy-5-phenoxy-2,4-dihydro-1H-3-benzazepin-5-yl) (Z)-but-2-enedioate?
The canonical SMILES for bis(3-ethyl-7,8-dimethoxy-5-phenoxy-2,4-dihydro-1H-3-benzazepin-5-yl) (Z)-but-2-enedioate is CCN1CCc2cc(OC)c(OC)cc2C(OC(=O)/C=C\C(=O)OC2(Oc3ccccc3)CN(CC)CCc3cc(OC)c(OC)cc32)(Oc2ccccc2)C1.
What is the InChIKey of bis(3-ethyl-7,8-dimethoxy-5-phenoxy-2,4-dihydro-1H-3-benzazepin-5-yl) (Z)-but-2-enedioate?
The InChIKey is VTZZMUKMEKNOST-VXPUYCOJSA-N. The full InChI is InChI=1S/C44H50N2O10/c1-7-45-23-21-31-25-37(49-3)39(51-5)27-35(31)43(29-45,53-33-15-11-9-12-16-33)55-41(47)19-20-42(48)56-44(54-34-17-13-10-14-18-34)30-46(8-2)24-22-32-26-38(50-4)40(52-6)28-36(32)44/h9-20,25-28H,7-8,21-24,29-30H2,1-6H3/b20-19-.
What are the key properties of bis(3-ethyl-7,8-dimethoxy-5-phenoxy-2,4-dihydro-1H-3-benzazepin-5-yl) (Z)-but-2-enedioate?
bis(3-ethyl-7,8-dimethoxy-5-phenoxy-2,4-dihydro-1H-3-benzazepin-5-yl) (Z)-but-2-enedioate has a molecular weight of 766.89 g/mol, XLogP of 6.28, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethyl-7,8-dimethoxy-5-phenoxy-2,4-dihydro-1H-3-benzazepin-5-yl) (Z)-but-2-enedioate is sourced from PubChem (CID 67930192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).