bis[3-(2-cyano-2-fluoren-9-ylideneacetyl)oxy-2,2-dimethylpropyl] but-2-enedioate

C46H38N2O8 — CID 76823014

IUPACbis[3-(2-cyano-2-fluoren-9-ylideneacetyl)oxy-2,2-dimethylpropyl] but-2-enedioate
SMILESCC(C)(COC(=O)C=CC(=O)OCC(C)(C)COC(=O)C(C#N)=C1c2ccccc2-c2ccccc21)COC(=O)C(C#N)=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C46H38N2O8/c1-45(2,27-55-43(51)37(23-47)41-33-17-9-5-13-29(33)30-14-6-10-18-34(30)41)25-53-39(49)21-22-40(50)54-26-46(3,4)28-56-44(52)38(24-48)42-35-19-11-7-15-31(35)32-16-8-12-20-36(32)42/h5-22H,25-28H2,1-4H3
InChIKeyIHLZMEVPVQGDEX-UHFFFAOYSA-N
MW746.82 g/mol
LogP7.78
Rot. Bonds12

About bis[3-(2-cyano-2-fluoren-9-ylideneacetyl)oxy-2,2-dimethylpropyl] but-2-enedioate

bis[3-(2-cyano-2-fluoren-9-ylideneacetyl)oxy-2,2-dimethylpropyl] but-2-enedioate (PubChem CID 76823014) has the molecular formula C46H38N2O8 and a molecular weight of 746.82 g/mol. Its IUPAC name is bis[3-(2-cyano-2-fluoren-9-ylideneacetyl)oxy-2,2-dimethylpropyl] but-2-enedioate.

Molecular Properties

Compound Namebis[3-(2-cyano-2-fluoren-9-ylideneacetyl)oxy-2,2-dimethylpropyl] but-2-enedioate
PubChem CID76823014
Molecular FormulaC46H38N2O8
Molecular Weight746.82 g/mol
Exact Mass746.26
IUPAC Namebis[3-(2-cyano-2-fluoren-9-ylideneacetyl)oxy-2,2-dimethylpropyl] but-2-enedioate
SMILESCC(C)(COC(=O)C=CC(=O)OCC(C)(C)COC(=O)C(C#N)=C1c2ccccc2-c2ccccc21)COC(=O)C(C#N)=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C46H38N2O8/c1-45(2,27-55-43(51)37(23-47)41-33-17-9-5-13-29(33)30-14-6-10-18-34(30)41)25-53-39(49)21-22-40(50)54-26-46(3,4)28-56-44(52)38(24-48)42-35-19-11-7-15-31(35)32-16-8-12-20-36(32)42/h5-22H,25-28H2,1-4H3
InChIKeyIHLZMEVPVQGDEX-UHFFFAOYSA-N
XLogP7.78
TPSA152.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.82
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[3-(2-cyano-2-fluoren-9-ylideneacetyl)oxy-2,2-dimethylpropyl] but-2-enedioate?
The IUPAC name of bis[3-(2-cyano-2-fluoren-9-ylideneacetyl)oxy-2,2-dimethylpropyl] but-2-enedioate (CID 76823014) is bis[3-(2-cyano-2-fluoren-9-ylideneacetyl)oxy-2,2-dimethylpropyl] but-2-enedioate.
What is the SMILES notation for bis[3-(2-cyano-2-fluoren-9-ylideneacetyl)oxy-2,2-dimethylpropyl] but-2-enedioate?
The canonical SMILES for bis[3-(2-cyano-2-fluoren-9-ylideneacetyl)oxy-2,2-dimethylpropyl] but-2-enedioate is CC(C)(COC(=O)C=CC(=O)OCC(C)(C)COC(=O)C(C#N)=C1c2ccccc2-c2ccccc21)COC(=O)C(C#N)=C1c2ccccc2-c2ccccc21.
What is the InChIKey of bis[3-(2-cyano-2-fluoren-9-ylideneacetyl)oxy-2,2-dimethylpropyl] but-2-enedioate?
The InChIKey is IHLZMEVPVQGDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N2O8/c1-45(2,27-55-43(51)37(23-47)41-33-17-9-5-13-29(33)30-14-6-10-18-34(30)41)25-53-39(49)21-22-40(50)54-26-46(3,4)28-56-44(52)38(24-48)42-35-19-11-7-15-31(35)32-16-8-12-20-36(32)42/h5-22H,25-28H2,1-4H3.
What are the key properties of bis[3-(2-cyano-2-fluoren-9-ylideneacetyl)oxy-2,2-dimethylpropyl] but-2-enedioate?
bis[3-(2-cyano-2-fluoren-9-ylideneacetyl)oxy-2,2-dimethylpropyl] but-2-enedioate has a molecular weight of 746.82 g/mol, XLogP of 7.78, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(2-cyano-2-fluoren-9-ylideneacetyl)oxy-2,2-dimethylpropyl] but-2-enedioate is sourced from PubChem (CID 76823014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).