diethyl 2-(pyren-1-ylmethylidene)propanedioate

C24H20O4 — CID 3625280

IUPACdiethyl 2-(pyren-1-ylmethylidene)propanedioate
SMILESCCOC(=O)C(=Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)OCC
InChIInChI=1S/C24H20O4/c1-3-27-23(25)20(24(26)28-4-2)14-18-11-10-17-9-8-15-6-5-7-16-12-13-19(18)22(17)21(15)16/h5-14H,3-4H2,1-2H3
InChIKeyCLXKPQCVESDHLX-UHFFFAOYSA-N
MW372.42 g/mol
LogP5.09
Rot. Bonds5

About diethyl 2-(pyren-1-ylmethylidene)propanedioate

diethyl 2-(pyren-1-ylmethylidene)propanedioate (PubChem CID 3625280) has the molecular formula C24H20O4 and a molecular weight of 372.42 g/mol. Its IUPAC name is diethyl 2-(pyren-1-ylmethylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(pyren-1-ylmethylidene)propanedioate
PubChem CID3625280
Molecular FormulaC24H20O4
Molecular Weight372.42 g/mol
Exact Mass372.14
IUPAC Namediethyl 2-(pyren-1-ylmethylidene)propanedioate
SMILESCCOC(=O)C(=Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)OCC
InChIInChI=1S/C24H20O4/c1-3-27-23(25)20(24(26)28-4-2)14-18-11-10-17-9-8-15-6-5-7-16-12-13-19(18)22(17)21(15)16/h5-14H,3-4H2,1-2H3
InChIKeyCLXKPQCVESDHLX-UHFFFAOYSA-N
XLogP5.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde
CID 161000803
diethyl 2-[(2-chloroquinolin-3-yl)methylidene]propanedioate
CID 10426976
triethyl pyrene-1,2,3-tricarboxylate
CID 10093467
ethyl (E)-2-methyl-3-naphthalen-1-ylprop-2-enoate
CID 88621267
dibutyl 2-(naphthalen-1-ylmethylidene)propanedioate
CID 90311229
ethyl (2-oxo-2-pyren-1-ylethyl) carbonate
CID 121301516
butyl (E)-3-pyren-1-ylprop-2-enoate
CID 102493637
ethyl 2-pyren-1-ylbenzoate
CID 58219965
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl (Z)-2-(1,3-benzoxazol-2-yl)-3-naphthalen-1-ylprop-2-enoate
CID 70457087
(E)-3-pyren-1-ylprop-2-enal
CID 102183724

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(pyren-1-ylmethylidene)propanedioate?
The IUPAC name of diethyl 2-(pyren-1-ylmethylidene)propanedioate (CID 3625280) is diethyl 2-(pyren-1-ylmethylidene)propanedioate.
What is the SMILES notation for diethyl 2-(pyren-1-ylmethylidene)propanedioate?
The canonical SMILES for diethyl 2-(pyren-1-ylmethylidene)propanedioate is CCOC(=O)C(=Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)OCC.
What is the InChIKey of diethyl 2-(pyren-1-ylmethylidene)propanedioate?
The InChIKey is CLXKPQCVESDHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O4/c1-3-27-23(25)20(24(26)28-4-2)14-18-11-10-17-9-8-15-6-5-7-16-12-13-19(18)22(17)21(15)16/h5-14H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(pyren-1-ylmethylidene)propanedioate?
diethyl 2-(pyren-1-ylmethylidene)propanedioate has a molecular weight of 372.42 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(pyren-1-ylmethylidene)propanedioate is sourced from PubChem (CID 3625280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).