ethyl (3E)-5-[2-(1-adamantyl)ethoxy]-3-(1-hydroxyethylidene)-1-phenylindene-2-carboxylate

C32H36O4 — CID 143123743

IUPACethyl (3E)-5-[2-(1-adamantyl)ethoxy]-3-(1-hydroxyethylidene)-1-phenylindene-2-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OCCC34CC5CC(CC(C5)C3)C4)cc2/C1=C(/C)O
InChIInChI=1S/C32H36O4/c1-3-35-31(34)30-28(20(2)33)27-16-25(9-10-26(27)29(30)24-7-5-4-6-8-24)36-12-11-32-17-21-13-22(18-32)15-23(14-21)19-32/h4-10,16,21-23,33H,3,11-15,17-19H2,1-2H3/b28-20+
InChIKeyGXBRWEQFJTXFFR-VFCFBJKWSA-N
MW484.64 g/mol
LogP7.34
Rot. Bonds7

About ethyl (3E)-5-[2-(1-adamantyl)ethoxy]-3-(1-hydroxyethylidene)-1-phenylindene-2-carboxylate

ethyl (3E)-5-[2-(1-adamantyl)ethoxy]-3-(1-hydroxyethylidene)-1-phenylindene-2-carboxylate (PubChem CID 143123743) has the molecular formula C32H36O4 and a molecular weight of 484.64 g/mol. Its IUPAC name is ethyl (3E)-5-[2-(1-adamantyl)ethoxy]-3-(1-hydroxyethylidene)-1-phenylindene-2-carboxylate.

Molecular Properties

Compound Nameethyl (3E)-5-[2-(1-adamantyl)ethoxy]-3-(1-hydroxyethylidene)-1-phenylindene-2-carboxylate
PubChem CID143123743
Molecular FormulaC32H36O4
Molecular Weight484.64 g/mol
Exact Mass484.26
IUPAC Nameethyl (3E)-5-[2-(1-adamantyl)ethoxy]-3-(1-hydroxyethylidene)-1-phenylindene-2-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OCCC34CC5CC(CC(C5)C3)C4)cc2/C1=C(/C)O
InChIInChI=1S/C32H36O4/c1-3-35-31(34)30-28(20(2)33)27-16-25(9-10-26(27)29(30)24-7-5-4-6-8-24)36-12-11-32-17-21-13-22(18-32)15-23(14-21)19-32/h4-10,16,21-23,33H,3,11-15,17-19H2,1-2H3/b28-20+
InChIKeyGXBRWEQFJTXFFR-VFCFBJKWSA-N
XLogP7.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-3-phenylinden-1-ylidene]-hydroxy-methylazanium
CID 90740788
6-(2-cyclohexylethoxy)-2-ethoxycarbonyl-N-methyl-3-phenylinden-1-imine oxide
CID 11662001
2-ethoxycarbonyl-N-methyl-3-phenyl-6-(3-phenylpropoxy)inden-1-imine oxide
CID 11697915
ethyl 5-(2-morpholin-4-ylethoxy)-3-oxo-1-phenylindene-2-carboxylate
CID 68697506
1-[2-(4-methylphenoxy)ethyl]adamantane
CID 123385316
ethyl 1-methylidene-3-phenylindene-2-carboxylate
CID 25050658
15-[2-(1-adamantyl)ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 135981166
2-O-[2-(1-adamantyl)ethyl] 1-O-propyl benzene-1,2-dicarboxylate
CID 6423772
[3-[2-(1-adamantyl)ethoxy]phenyl]methanamine
CID 106485177
4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate
CID 91715229
ethyl 5-[2-(1-adamantyl)ethyl]-2-(2,4-dimethylphenyl)-1H-imidazole-4-carboxylate
CID 57033801
ethyl 4,5-bis(2,4-dimethylphenyl)-3-oxo-2-phenylcyclopenta-1,4-diene-1-carboxylate
CID 102235999

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-5-[2-(1-adamantyl)ethoxy]-3-(1-hydroxyethylidene)-1-phenylindene-2-carboxylate?
The IUPAC name of ethyl (3E)-5-[2-(1-adamantyl)ethoxy]-3-(1-hydroxyethylidene)-1-phenylindene-2-carboxylate (CID 143123743) is ethyl (3E)-5-[2-(1-adamantyl)ethoxy]-3-(1-hydroxyethylidene)-1-phenylindene-2-carboxylate.
What is the SMILES notation for ethyl (3E)-5-[2-(1-adamantyl)ethoxy]-3-(1-hydroxyethylidene)-1-phenylindene-2-carboxylate?
The canonical SMILES for ethyl (3E)-5-[2-(1-adamantyl)ethoxy]-3-(1-hydroxyethylidene)-1-phenylindene-2-carboxylate is CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCC34CC5CC(CC(C5)C3)C4)cc2/C1=C(/C)O.
What is the InChIKey of ethyl (3E)-5-[2-(1-adamantyl)ethoxy]-3-(1-hydroxyethylidene)-1-phenylindene-2-carboxylate?
The InChIKey is GXBRWEQFJTXFFR-VFCFBJKWSA-N. The full InChI is InChI=1S/C32H36O4/c1-3-35-31(34)30-28(20(2)33)27-16-25(9-10-26(27)29(30)24-7-5-4-6-8-24)36-12-11-32-17-21-13-22(18-32)15-23(14-21)19-32/h4-10,16,21-23,33H,3,11-15,17-19H2,1-2H3/b28-20+.
What are the key properties of ethyl (3E)-5-[2-(1-adamantyl)ethoxy]-3-(1-hydroxyethylidene)-1-phenylindene-2-carboxylate?
ethyl (3E)-5-[2-(1-adamantyl)ethoxy]-3-(1-hydroxyethylidene)-1-phenylindene-2-carboxylate has a molecular weight of 484.64 g/mol, XLogP of 7.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-5-[2-(1-adamantyl)ethoxy]-3-(1-hydroxyethylidene)-1-phenylindene-2-carboxylate is sourced from PubChem (CID 143123743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).