diethyl 5-cyano-6-(4-methoxyphenyl)-1,3-dihydroindene-2,2-dicarboxylate

C23H23NO5 — CID 177487752

IUPACdiethyl 5-cyano-6-(4-methoxyphenyl)-1,3-dihydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2cc(C#N)c(-c3ccc(OC)cc3)cc2C1
InChIInChI=1S/C23H23NO5/c1-4-28-21(25)23(22(26)29-5-2)12-16-10-18(14-24)20(11-17(16)13-23)15-6-8-19(27-3)9-7-15/h6-11H,4-5,12-13H2,1-3H3
InChIKeyXPRWWAOTHBYZNS-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.45
Rot. Bonds6

About diethyl 5-cyano-6-(4-methoxyphenyl)-1,3-dihydroindene-2,2-dicarboxylate

diethyl 5-cyano-6-(4-methoxyphenyl)-1,3-dihydroindene-2,2-dicarboxylate (PubChem CID 177487752) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is diethyl 5-cyano-6-(4-methoxyphenyl)-1,3-dihydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-cyano-6-(4-methoxyphenyl)-1,3-dihydroindene-2,2-dicarboxylate
PubChem CID177487752
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Namediethyl 5-cyano-6-(4-methoxyphenyl)-1,3-dihydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2cc(C#N)c(-c3ccc(OC)cc3)cc2C1
InChIInChI=1S/C23H23NO5/c1-4-28-21(25)23(22(26)29-5-2)12-16-10-18(14-24)20(11-17(16)13-23)15-6-8-19(27-3)9-7-15/h6-11H,4-5,12-13H2,1-3H3
InChIKeyXPRWWAOTHBYZNS-UHFFFAOYSA-N
XLogP3.45
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 3,5-dihydro-1H-cyclopropa[f]indene-4,4-dicarboxylate
CID 15641549
triethyl 1,3-dihydroindene-2,2,5-tricarboxylate
CID 10359519
ethyl (2R)-2-amino-5-methoxy-1,3-dihydroindene-2-carboxylate
CID 45112147
diethyl 6-(4-methoxyphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 100937130
diethyl 7-chloro-5-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)ethynyl]-1,3-dihydroindene-2,2-dicarboxylate
CID 102129525
diethyl 4,6-dihydrocyclopenta[c]furan-5,5-dicarboxylate
CID 15814402
4-fluoro-2-(4-methoxyphenyl)benzonitrile
CID 67042916
diethyl 5-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1,3-dihydroindene-2,2-dicarboxylate;ethyl 2-methyl-2-prop-2-ynylpent-4-ynoate;4-(4-methoxyphenyl)but-2-yn-1-ol
CID 158727907
2-(ethylamino)-5-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile
CID 63271011
3',3',4',4',5',5'-hexahydroxy-6-(4-methoxyphenyl)-6',6'-dimethylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile
CID 142742453
ethyl 2-[[2-(4-fluorophenyl)acetyl]amino]-5-(4-methoxyphenyl)-1,3-dihydroindene-2-carboxylate
CID 68666302
hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate
CID 15782308

Frequently Asked Questions

What is the IUPAC name of diethyl 5-cyano-6-(4-methoxyphenyl)-1,3-dihydroindene-2,2-dicarboxylate?
The IUPAC name of diethyl 5-cyano-6-(4-methoxyphenyl)-1,3-dihydroindene-2,2-dicarboxylate (CID 177487752) is diethyl 5-cyano-6-(4-methoxyphenyl)-1,3-dihydroindene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 5-cyano-6-(4-methoxyphenyl)-1,3-dihydroindene-2,2-dicarboxylate?
The canonical SMILES for diethyl 5-cyano-6-(4-methoxyphenyl)-1,3-dihydroindene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2cc(C#N)c(-c3ccc(OC)cc3)cc2C1.
What is the InChIKey of diethyl 5-cyano-6-(4-methoxyphenyl)-1,3-dihydroindene-2,2-dicarboxylate?
The InChIKey is XPRWWAOTHBYZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-4-28-21(25)23(22(26)29-5-2)12-16-10-18(14-24)20(11-17(16)13-23)15-6-8-19(27-3)9-7-15/h6-11H,4-5,12-13H2,1-3H3.
What are the key properties of diethyl 5-cyano-6-(4-methoxyphenyl)-1,3-dihydroindene-2,2-dicarboxylate?
diethyl 5-cyano-6-(4-methoxyphenyl)-1,3-dihydroindene-2,2-dicarboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-cyano-6-(4-methoxyphenyl)-1,3-dihydroindene-2,2-dicarboxylate is sourced from PubChem (CID 177487752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).