diethyl 4-methyl-1H-phenanthrene-2,2-dicarboxylate

C21H22O4 — CID 10735738

IUPACdiethyl 4-methyl-1H-phenanthrene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C=C(C)c2c(ccc3ccccc23)C1
InChIInChI=1S/C21H22O4/c1-4-24-19(22)21(20(23)25-5-2)12-14(3)18-16(13-21)11-10-15-8-6-7-9-17(15)18/h6-12H,4-5,13H2,1-3H3
InChIKeyYEGPXOMDZNCURK-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.91
Rot. Bonds4

About diethyl 4-methyl-1H-phenanthrene-2,2-dicarboxylate

diethyl 4-methyl-1H-phenanthrene-2,2-dicarboxylate (PubChem CID 10735738) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is diethyl 4-methyl-1H-phenanthrene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methyl-1H-phenanthrene-2,2-dicarboxylate
PubChem CID10735738
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Namediethyl 4-methyl-1H-phenanthrene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C=C(C)c2c(ccc3ccccc23)C1
InChIInChI=1S/C21H22O4/c1-4-24-19(22)21(20(23)25-5-2)12-14(3)18-16(13-21)11-10-15-8-6-7-9-17(15)18/h6-12H,4-5,13H2,1-3H3
InChIKeyYEGPXOMDZNCURK-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 13-aminopentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylate
CID 102066296
diethyl 4-hexyl-1H-naphthalene-2,2-dicarboxylate
CID 15005133
ethyl acetate;phenanthrene
CID 160726264
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917
[ethoxy-[3,14,14-tris(ethoxycarbonyl)-3-pentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaenyl]methylidene]oxidanium
CID 134887768
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 2-amino-1,3-dihydrophenalene-2-carboxylate
CID 10634763
diethyl 6-bromo-1,3-dihydrophenalene-2,2-dicarboxylate
CID 70405514
ethyl 3-naphthalen-2-yloxetane-3-carboxylate
CID 116875843
ethoxycarbonyl 2-aminonaphthalene-1-carboxylate
CID 174719613
13-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylic acid
CID 100983430
triethyl benzo[f]chromene-1,1,2-tricarboxylate
CID 122404104

Frequently Asked Questions

What is the IUPAC name of diethyl 4-methyl-1H-phenanthrene-2,2-dicarboxylate?
The IUPAC name of diethyl 4-methyl-1H-phenanthrene-2,2-dicarboxylate (CID 10735738) is diethyl 4-methyl-1H-phenanthrene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-methyl-1H-phenanthrene-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-methyl-1H-phenanthrene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C=C(C)c2c(ccc3ccccc23)C1.
What is the InChIKey of diethyl 4-methyl-1H-phenanthrene-2,2-dicarboxylate?
The InChIKey is YEGPXOMDZNCURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-4-24-19(22)21(20(23)25-5-2)12-14(3)18-16(13-21)11-10-15-8-6-7-9-17(15)18/h6-12H,4-5,13H2,1-3H3.
What are the key properties of diethyl 4-methyl-1H-phenanthrene-2,2-dicarboxylate?
diethyl 4-methyl-1H-phenanthrene-2,2-dicarboxylate has a molecular weight of 338.40 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methyl-1H-phenanthrene-2,2-dicarboxylate is sourced from PubChem (CID 10735738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).