dimethyl 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)benzene-1,4-dicarboxylate

C24H17NO6 — CID 2151869

IUPACdimethyl 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(-n2c(=O)c3ccccc3c3ccccc3c2=O)c1
InChIInChI=1S/C24H17NO6/c1-30-23(28)14-11-12-19(24(29)31-2)20(13-14)25-21(26)17-9-5-3-7-15(17)16-8-4-6-10-18(16)22(25)27/h3-13H,1-2H3
InChIKeyXAEOODXOZXGHIU-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.08
Rot. Bonds3

About dimethyl 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)benzene-1,4-dicarboxylate

dimethyl 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)benzene-1,4-dicarboxylate (PubChem CID 2151869) has the molecular formula C24H17NO6 and a molecular weight of 415.40 g/mol. Its IUPAC name is dimethyl 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)benzene-1,4-dicarboxylate
PubChem CID2151869
Molecular FormulaC24H17NO6
Molecular Weight415.40 g/mol
Exact Mass415.11
IUPAC Namedimethyl 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(-n2c(=O)c3ccccc3c3ccccc3c2=O)c1
InChIInChI=1S/C24H17NO6/c1-30-23(28)14-11-12-19(24(29)31-2)20(13-14)25-21(26)17-9-5-3-7-15(17)16-8-4-6-10-18(16)22(25)27/h3-13H,1-2H3
InChIKeyXAEOODXOZXGHIU-UHFFFAOYSA-N
XLogP3.08
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)benzene-1,4-dicarboxylate (CID 2151869) is dimethyl 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(-n2c(=O)c3ccccc3c3ccccc3c2=O)c1.
What is the InChIKey of dimethyl 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)benzene-1,4-dicarboxylate?
The InChIKey is XAEOODXOZXGHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO6/c1-30-23(28)14-11-12-19(24(29)31-2)20(13-14)25-21(26)17-9-5-3-7-15(17)16-8-4-6-10-18(16)22(25)27/h3-13H,1-2H3.
What are the key properties of dimethyl 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)benzene-1,4-dicarboxylate?
dimethyl 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)benzene-1,4-dicarboxylate has a molecular weight of 415.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 2151869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).