diethyl phenanthrene-9,10-dicarboxylate

C20H18O4 — CID 135029572

IUPACdiethyl phenanthrene-9,10-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2ccccc2c2ccccc12
InChIInChI=1S/C20H18O4/c1-3-23-19(21)17-15-11-7-5-9-13(15)14-10-6-8-12-16(14)18(17)20(22)24-4-2/h5-12H,3-4H2,1-2H3
InChIKeyTZLMNXCFMKHTFS-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.35
Rot. Bonds4

About diethyl phenanthrene-9,10-dicarboxylate

diethyl phenanthrene-9,10-dicarboxylate (PubChem CID 135029572) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is diethyl phenanthrene-9,10-dicarboxylate.

Molecular Properties

Compound Namediethyl phenanthrene-9,10-dicarboxylate
PubChem CID135029572
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Namediethyl phenanthrene-9,10-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2ccccc2c2ccccc12
InChIInChI=1S/C20H18O4/c1-3-23-19(21)17-15-11-7-5-9-13(15)14-10-6-8-12-16(14)18(17)20(22)24-4-2/h5-12H,3-4H2,1-2H3
InChIKeyTZLMNXCFMKHTFS-UHFFFAOYSA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 1,3,4-trimethyltriphenylene-2-carboxylate
CID 71733797
ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
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tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
ethyl 10-methyl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-11-carboxylate
CID 10881615
ethyl 3-amino-1-bromoisoquinoline-4-carboxylate
CID 14472958
ethyl 2-hydroxy-4-phenylnaphthalene-1-carboxylate
CID 13200815
ethyl 2-amino-1H-indole-3-carboxylate
CID 1476606
ethyl 2,6-dimethylbenzoate
CID 520807
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate
CID 97034479
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213
ethyl 2-chloro-1-benzofuran-3-carboxylate
CID 151284906

Frequently Asked Questions

What is the IUPAC name of diethyl phenanthrene-9,10-dicarboxylate?
The IUPAC name of diethyl phenanthrene-9,10-dicarboxylate (CID 135029572) is diethyl phenanthrene-9,10-dicarboxylate.
What is the SMILES notation for diethyl phenanthrene-9,10-dicarboxylate?
The canonical SMILES for diethyl phenanthrene-9,10-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c2ccccc2c2ccccc12.
What is the InChIKey of diethyl phenanthrene-9,10-dicarboxylate?
The InChIKey is TZLMNXCFMKHTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-3-23-19(21)17-15-11-7-5-9-13(15)14-10-6-8-12-16(14)18(17)20(22)24-4-2/h5-12H,3-4H2,1-2H3.
What are the key properties of diethyl phenanthrene-9,10-dicarboxylate?
diethyl phenanthrene-9,10-dicarboxylate has a molecular weight of 322.36 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl phenanthrene-9,10-dicarboxylate is sourced from PubChem (CID 135029572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).