but-2-enedioic acid;bis(1-(8,9-dihydro-7H-benzo[7]annulen-7-yl)pyrrolidine)

C34H42N2O4 — CID 3046886

IUPACbut-2-enedioic acid;bis(1-(8,9-dihydro-7H-benzo[7]annulen-7-yl)pyrrolidine)
SMILESC1=CC(N2CCCC2)CCc2ccccc21.C1=CC(N2CCCC2)CCc2ccccc21.O=C(O)C=CC(=O)O
InChIInChI=1S/2C15H19N.C4H4O4/c2*1-2-6-14-8-10-15(9-7-13(14)5-1)16-11-3-4-12-16;5-3(6)1-2-4(7)8/h2*1-2,5-7,9,15H,3-4,8,10-12H2;1-2H,(H,5,6)(H,7,8)
InChIKeyLYDKVLKCJSOKSS-UHFFFAOYSA-N
MW542.72 g/mol
LogP5.93
Rot. Bonds4

About but-2-enedioic acid;bis(1-(8,9-dihydro-7H-benzo[7]annulen-7-yl)pyrrolidine)

but-2-enedioic acid;bis(1-(8,9-dihydro-7H-benzo[7]annulen-7-yl)pyrrolidine) (PubChem CID 3046886) has the molecular formula C34H42N2O4 and a molecular weight of 542.72 g/mol. Its IUPAC name is but-2-enedioic acid;bis(1-(8,9-dihydro-7H-benzo[7]annulen-7-yl)pyrrolidine).

Molecular Properties

Compound Namebut-2-enedioic acid;bis(1-(8,9-dihydro-7H-benzo[7]annulen-7-yl)pyrrolidine)
PubChem CID3046886
Molecular FormulaC34H42N2O4
Molecular Weight542.72 g/mol
Exact Mass542.31
IUPAC Namebut-2-enedioic acid;bis(1-(8,9-dihydro-7H-benzo[7]annulen-7-yl)pyrrolidine)
SMILESC1=CC(N2CCCC2)CCc2ccccc21.C1=CC(N2CCCC2)CCc2ccccc21.O=C(O)C=CC(=O)O
InChIInChI=1S/2C15H19N.C4H4O4/c2*1-2-6-14-8-10-15(9-7-13(14)5-1)16-11-3-4-12-16;5-3(6)1-2-4(7)8/h2*1-2,5-7,9,15H,3-4,8,10-12H2;1-2H,(H,5,6)(H,7,8)
InChIKeyLYDKVLKCJSOKSS-UHFFFAOYSA-N
XLogP5.93
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;bis(1-(8,9-dihydro-7H-benzo[7]annulen-7-yl)pyrrolidine)?
The IUPAC name of but-2-enedioic acid;bis(1-(8,9-dihydro-7H-benzo[7]annulen-7-yl)pyrrolidine) (CID 3046886) is but-2-enedioic acid;bis(1-(8,9-dihydro-7H-benzo[7]annulen-7-yl)pyrrolidine).
What is the SMILES notation for but-2-enedioic acid;bis(1-(8,9-dihydro-7H-benzo[7]annulen-7-yl)pyrrolidine)?
The canonical SMILES for but-2-enedioic acid;bis(1-(8,9-dihydro-7H-benzo[7]annulen-7-yl)pyrrolidine) is C1=CC(N2CCCC2)CCc2ccccc21.C1=CC(N2CCCC2)CCc2ccccc21.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;bis(1-(8,9-dihydro-7H-benzo[7]annulen-7-yl)pyrrolidine)?
The InChIKey is LYDKVLKCJSOKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H19N.C4H4O4/c2*1-2-6-14-8-10-15(9-7-13(14)5-1)16-11-3-4-12-16;5-3(6)1-2-4(7)8/h2*1-2,5-7,9,15H,3-4,8,10-12H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;bis(1-(8,9-dihydro-7H-benzo[7]annulen-7-yl)pyrrolidine)?
but-2-enedioic acid;bis(1-(8,9-dihydro-7H-benzo[7]annulen-7-yl)pyrrolidine) has a molecular weight of 542.72 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;bis(1-(8,9-dihydro-7H-benzo[7]annulen-7-yl)pyrrolidine) is sourced from PubChem (CID 3046886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).