dimethyl 2-[5-[(1,4-dimethoxy-1,4-dioxobutan-2-ylidene)amino]naphthalen-1-yl]iminobutanedioate

C22H22N2O8 — CID 123804912

IUPACdimethyl 2-[5-[(1,4-dimethoxy-1,4-dioxobutan-2-ylidene)amino]naphthalen-1-yl]iminobutanedioate
SMILESCOC(=O)C/C(=N\c1cccc2c(/N=C(\CC(=O)OC)C(=O)OC)cccc12)C(=O)OC
InChIInChI=1S/C22H22N2O8/c1-29-19(25)11-17(21(27)31-3)23-15-9-5-8-14-13(15)7-6-10-16(14)24-18(22(28)32-4)12-20(26)30-2/h5-10H,11-12H2,1-4H3/b23-17+,24-18+
InChIKeyBWJCOQIPUAVURO-GJHDBBOXSA-N
MW442.42 g/mol
LogP2.46
Rot. Bonds8

About dimethyl 2-[5-[(1,4-dimethoxy-1,4-dioxobutan-2-ylidene)amino]naphthalen-1-yl]iminobutanedioate

dimethyl 2-[5-[(1,4-dimethoxy-1,4-dioxobutan-2-ylidene)amino]naphthalen-1-yl]iminobutanedioate (PubChem CID 123804912) has the molecular formula C22H22N2O8 and a molecular weight of 442.42 g/mol. Its IUPAC name is dimethyl 2-[5-[(1,4-dimethoxy-1,4-dioxobutan-2-ylidene)amino]naphthalen-1-yl]iminobutanedioate.

Molecular Properties

Compound Namedimethyl 2-[5-[(1,4-dimethoxy-1,4-dioxobutan-2-ylidene)amino]naphthalen-1-yl]iminobutanedioate
PubChem CID123804912
Molecular FormulaC22H22N2O8
Molecular Weight442.42 g/mol
Exact Mass442.14
IUPAC Namedimethyl 2-[5-[(1,4-dimethoxy-1,4-dioxobutan-2-ylidene)amino]naphthalen-1-yl]iminobutanedioate
SMILESCOC(=O)C/C(=N\c1cccc2c(/N=C(\CC(=O)OC)C(=O)OC)cccc12)C(=O)OC
InChIInChI=1S/C22H22N2O8/c1-29-19(25)11-17(21(27)31-3)23-15-9-5-8-14-13(15)7-6-10-16(14)24-18(22(28)32-4)12-20(26)30-2/h5-10H,11-12H2,1-4H3/b23-17+,24-18+
InChIKeyBWJCOQIPUAVURO-GJHDBBOXSA-N
XLogP2.46
TPSA129.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[5-[(1,4-dimethoxy-1,4-dioxobutan-2-ylidene)amino]naphthalen-1-yl]iminobutanedioate?
The IUPAC name of dimethyl 2-[5-[(1,4-dimethoxy-1,4-dioxobutan-2-ylidene)amino]naphthalen-1-yl]iminobutanedioate (CID 123804912) is dimethyl 2-[5-[(1,4-dimethoxy-1,4-dioxobutan-2-ylidene)amino]naphthalen-1-yl]iminobutanedioate.
What is the SMILES notation for dimethyl 2-[5-[(1,4-dimethoxy-1,4-dioxobutan-2-ylidene)amino]naphthalen-1-yl]iminobutanedioate?
The canonical SMILES for dimethyl 2-[5-[(1,4-dimethoxy-1,4-dioxobutan-2-ylidene)amino]naphthalen-1-yl]iminobutanedioate is COC(=O)C/C(=N\c1cccc2c(/N=C(\CC(=O)OC)C(=O)OC)cccc12)C(=O)OC.
What is the InChIKey of dimethyl 2-[5-[(1,4-dimethoxy-1,4-dioxobutan-2-ylidene)amino]naphthalen-1-yl]iminobutanedioate?
The InChIKey is BWJCOQIPUAVURO-GJHDBBOXSA-N. The full InChI is InChI=1S/C22H22N2O8/c1-29-19(25)11-17(21(27)31-3)23-15-9-5-8-14-13(15)7-6-10-16(14)24-18(22(28)32-4)12-20(26)30-2/h5-10H,11-12H2,1-4H3/b23-17+,24-18+.
What are the key properties of dimethyl 2-[5-[(1,4-dimethoxy-1,4-dioxobutan-2-ylidene)amino]naphthalen-1-yl]iminobutanedioate?
dimethyl 2-[5-[(1,4-dimethoxy-1,4-dioxobutan-2-ylidene)amino]naphthalen-1-yl]iminobutanedioate has a molecular weight of 442.42 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[5-[(1,4-dimethoxy-1,4-dioxobutan-2-ylidene)amino]naphthalen-1-yl]iminobutanedioate is sourced from PubChem (CID 123804912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).