dimethyl phenanthrene-4,5-dicarboxylate

C18H14O4 — CID 5051696

IUPACdimethyl phenanthrene-4,5-dicarboxylate
SMILESCOC(=O)c1cccc2ccc3cccc(C(=O)OC)c3c12
InChIInChI=1S/C18H14O4/c1-21-17(19)13-7-3-5-11-9-10-12-6-4-8-14(18(20)22-2)16(12)15(11)13/h3-10H,1-2H3
InChIKeyNFLMOBWVQTWVJO-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.57
Rot. Bonds2

About dimethyl phenanthrene-4,5-dicarboxylate

dimethyl phenanthrene-4,5-dicarboxylate (PubChem CID 5051696) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is dimethyl phenanthrene-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl phenanthrene-4,5-dicarboxylate
PubChem CID5051696
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Namedimethyl phenanthrene-4,5-dicarboxylate
SMILESCOC(=O)c1cccc2ccc3cccc(C(=O)OC)c3c12
InChIInChI=1S/C18H14O4/c1-21-17(19)13-7-3-5-11-9-10-12-6-4-8-14(18(20)22-2)16(12)15(11)13/h3-10H,1-2H3
InChIKeyNFLMOBWVQTWVJO-UHFFFAOYSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.57
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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Frequently Asked Questions

What is the IUPAC name of dimethyl phenanthrene-4,5-dicarboxylate?
The IUPAC name of dimethyl phenanthrene-4,5-dicarboxylate (CID 5051696) is dimethyl phenanthrene-4,5-dicarboxylate.
What is the SMILES notation for dimethyl phenanthrene-4,5-dicarboxylate?
The canonical SMILES for dimethyl phenanthrene-4,5-dicarboxylate is COC(=O)c1cccc2ccc3cccc(C(=O)OC)c3c12.
What is the InChIKey of dimethyl phenanthrene-4,5-dicarboxylate?
The InChIKey is NFLMOBWVQTWVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4/c1-21-17(19)13-7-3-5-11-9-10-12-6-4-8-14(18(20)22-2)16(12)15(11)13/h3-10H,1-2H3.
What are the key properties of dimethyl phenanthrene-4,5-dicarboxylate?
dimethyl phenanthrene-4,5-dicarboxylate has a molecular weight of 294.31 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl phenanthrene-4,5-dicarboxylate is sourced from PubChem (CID 5051696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).