dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2,5-dimethyl-1-benzazepine-3,4-dicarboxylate

C22H23NO8 — CID 5374948

IUPACdimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2,5-dimethyl-1-benzazepine-3,4-dicarboxylate
SMILESCOC(=O)/C=C(\C(=O)OC)N1C(C)=C(C(=O)OC)C(C(=O)OC)=C(C)c2ccccc21
InChIInChI=1S/C22H23NO8/c1-12-14-9-7-8-10-15(14)23(16(20(25)29-4)11-17(24)28-3)13(2)19(22(27)31-6)18(12)21(26)30-5/h7-11H,1-6H3/b16-11+
InChIKeyKRPIEYXZXCLMNT-LFIBNONCSA-N
MW429.43 g/mol
LogP2.13
Rot. Bonds5

About dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2,5-dimethyl-1-benzazepine-3,4-dicarboxylate

dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2,5-dimethyl-1-benzazepine-3,4-dicarboxylate (PubChem CID 5374948) has the molecular formula C22H23NO8 and a molecular weight of 429.43 g/mol. Its IUPAC name is dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2,5-dimethyl-1-benzazepine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2,5-dimethyl-1-benzazepine-3,4-dicarboxylate
PubChem CID5374948
Molecular FormulaC22H23NO8
Molecular Weight429.43 g/mol
Exact Mass429.14
IUPAC Namedimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2,5-dimethyl-1-benzazepine-3,4-dicarboxylate
SMILESCOC(=O)/C=C(\C(=O)OC)N1C(C)=C(C(=O)OC)C(C(=O)OC)=C(C)c2ccccc21
InChIInChI=1S/C22H23NO8/c1-12-14-9-7-8-10-15(14)23(16(20(25)29-4)11-17(24)28-3)13(2)19(22(27)31-6)18(12)21(26)30-5/h7-11H,1-6H3/b16-11+
InChIKeyKRPIEYXZXCLMNT-LFIBNONCSA-N
XLogP2.13
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

O2,O3-diethyl O1-methyl 2,4-dimethylquinoline-1,2,3-tricarboxylate
CID 17756858
1H-1-Benzazepine-3,4-dicarboxylic acid, 1-methyl-, dimethyl ester
CID 623350
Dimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate
CID 134915640
dimethyl (E)-2-(4-fluoro-N,2-dimethylanilino)but-2-enedioate
CID 176347135
dimethyl (E)-2-(5-fluoro-N,2-dimethylanilino)but-2-enedioate
CID 176347219
dimethyl (2E)-2-[[4-(dimethylamino)phenyl]methylidene]butanedioate
CID 11482801
Dimethyl 1,5-dimethyl-1h-1-benzoazepine-3,4-dicarboxylate
CID 12428509
Dimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate
CID 13143653
dimethyl (E)-2-(N,4-dimethylanilino)but-2-enedioate
CID 13587224
dimethyl 1H-1-benzazepine-2,4-dicarboxylate
CID 16751876
4-O-ethyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate
CID 16751877
4-O-tert-butyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate
CID 16751999

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2,5-dimethyl-1-benzazepine-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2,5-dimethyl-1-benzazepine-3,4-dicarboxylate (CID 5374948) is dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2,5-dimethyl-1-benzazepine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2,5-dimethyl-1-benzazepine-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2,5-dimethyl-1-benzazepine-3,4-dicarboxylate is COC(=O)/C=C(\C(=O)OC)N1C(C)=C(C(=O)OC)C(C(=O)OC)=C(C)c2ccccc21.
What is the InChIKey of dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2,5-dimethyl-1-benzazepine-3,4-dicarboxylate?
The InChIKey is KRPIEYXZXCLMNT-LFIBNONCSA-N. The full InChI is InChI=1S/C22H23NO8/c1-12-14-9-7-8-10-15(14)23(16(20(25)29-4)11-17(24)28-3)13(2)19(22(27)31-6)18(12)21(26)30-5/h7-11H,1-6H3/b16-11+.
What are the key properties of dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2,5-dimethyl-1-benzazepine-3,4-dicarboxylate?
dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2,5-dimethyl-1-benzazepine-3,4-dicarboxylate has a molecular weight of 429.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2,5-dimethyl-1-benzazepine-3,4-dicarboxylate is sourced from PubChem (CID 5374948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).