ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate

C26H22O3 — CID 132560560

IUPACethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C(=O)[C@@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H22O3/c1-2-29-26(28)24-21(18-12-6-3-7-13-18)22(19-14-8-4-9-15-19)25(27)23(24)20-16-10-5-11-17-20/h3-17,21-22H,2H2,1H3/t21-,22-/m0/s1
InChIKeyMBIXEZUOPRJSHB-VXKWHMMOSA-N
MW382.46 g/mol
LogP5.15
Rot. Bonds5

About ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate

ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate (PubChem CID 132560560) has the molecular formula C26H22O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate
PubChem CID132560560
Molecular FormulaC26H22O3
Molecular Weight382.46 g/mol
Exact Mass382.16
IUPAC Nameethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C(=O)[C@@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H22O3/c1-2-29-26(28)24-21(18-12-6-3-7-13-18)22(19-14-8-4-9-15-19)25(27)23(24)20-16-10-5-11-17-20/h3-17,21-22H,2H2,1H3/t21-,22-/m0/s1
InChIKeyMBIXEZUOPRJSHB-VXKWHMMOSA-N
XLogP5.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate
CID 73311477
ethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate
CID 101103644
ethyl (1S,2S,6S,7S)-5,8-dioxo-4-phenyl-10-oxatricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate
CID 10543108
ethyl (2R)-5-oxo-4-phenyl-2-propan-2-yl-2H-furan-3-carboxylate
CID 101448168
ethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 24778104
ethyl 2-butyl-5-oxo-4-phenyl-2H-furan-3-carboxylate
CID 86084941
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl (1S,2R)-2-(4-methoxyphenyl)-5-oxo-3,4-diphenylcyclopent-3-ene-1-carboxylate
CID 16724985
diethyl 2,6-dimethyl-4-phenyl-1,2-dihydropyridine-3,5-dicarboxylate
CID 141416845
ethyl 6-methyl-4-oxo-5-phenyl-3H-pyridine-3-carboxylate
CID 67483630
ethyl (4S,4aR)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 6555377
ethyl 4-ethyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166450039

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate?
The IUPAC name of ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate (CID 132560560) is ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate?
The canonical SMILES for ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate is CCOC(=O)C1=C(c2ccccc2)C(=O)[C@@H](c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate?
The InChIKey is MBIXEZUOPRJSHB-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H22O3/c1-2-29-26(28)24-21(18-12-6-3-7-13-18)22(19-14-8-4-9-15-19)25(27)23(24)20-16-10-5-11-17-20/h3-17,21-22H,2H2,1H3/t21-,22-/m0/s1.
What are the key properties of ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate?
ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate is sourced from PubChem (CID 132560560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).