ethyl (3R,5R)-4,4-dicyano-5-phenyl-3-(2-phenylethyl)cyclopentene-1-carboxylate

C24H22N2O2 — CID 122224688

IUPACethyl (3R,5R)-4,4-dicyano-5-phenyl-3-(2-phenylethyl)cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](CCc2ccccc2)C(C#N)(C#N)[C@H]1c1ccccc1
InChIInChI=1S/C24H22N2O2/c1-2-28-23(27)21-15-20(14-13-18-9-5-3-6-10-18)24(16-25,17-26)22(21)19-11-7-4-8-12-19/h3-12,15,20,22H,2,13-14H2,1H3/t20-,22+/m1/s1
InChIKeyNZKRLBLSSSZOGT-IRLDBZIGSA-N
MW370.45 g/mol
LogP4.56
Rot. Bonds6

About ethyl (3R,5R)-4,4-dicyano-5-phenyl-3-(2-phenylethyl)cyclopentene-1-carboxylate

ethyl (3R,5R)-4,4-dicyano-5-phenyl-3-(2-phenylethyl)cyclopentene-1-carboxylate (PubChem CID 122224688) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl (3R,5R)-4,4-dicyano-5-phenyl-3-(2-phenylethyl)cyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5R)-4,4-dicyano-5-phenyl-3-(2-phenylethyl)cyclopentene-1-carboxylate
PubChem CID122224688
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Nameethyl (3R,5R)-4,4-dicyano-5-phenyl-3-(2-phenylethyl)cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](CCc2ccccc2)C(C#N)(C#N)[C@H]1c1ccccc1
InChIInChI=1S/C24H22N2O2/c1-2-28-23(27)21-15-20(14-13-18-9-5-3-6-10-18)24(16-25,17-26)22(21)19-11-7-4-8-12-19/h3-12,15,20,22H,2,13-14H2,1H3/t20-,22+/m1/s1
InChIKeyNZKRLBLSSSZOGT-IRLDBZIGSA-N
XLogP4.56
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5R)-4,4-dicyano-5-phenyl-3-(2-phenylethyl)cyclopentene-1-carboxylate?
The IUPAC name of ethyl (3R,5R)-4,4-dicyano-5-phenyl-3-(2-phenylethyl)cyclopentene-1-carboxylate (CID 122224688) is ethyl (3R,5R)-4,4-dicyano-5-phenyl-3-(2-phenylethyl)cyclopentene-1-carboxylate.
What is the SMILES notation for ethyl (3R,5R)-4,4-dicyano-5-phenyl-3-(2-phenylethyl)cyclopentene-1-carboxylate?
The canonical SMILES for ethyl (3R,5R)-4,4-dicyano-5-phenyl-3-(2-phenylethyl)cyclopentene-1-carboxylate is CCOC(=O)C1=C[C@@H](CCc2ccccc2)C(C#N)(C#N)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (3R,5R)-4,4-dicyano-5-phenyl-3-(2-phenylethyl)cyclopentene-1-carboxylate?
The InChIKey is NZKRLBLSSSZOGT-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H22N2O2/c1-2-28-23(27)21-15-20(14-13-18-9-5-3-6-10-18)24(16-25,17-26)22(21)19-11-7-4-8-12-19/h3-12,15,20,22H,2,13-14H2,1H3/t20-,22+/m1/s1.
What are the key properties of ethyl (3R,5R)-4,4-dicyano-5-phenyl-3-(2-phenylethyl)cyclopentene-1-carboxylate?
ethyl (3R,5R)-4,4-dicyano-5-phenyl-3-(2-phenylethyl)cyclopentene-1-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5R)-4,4-dicyano-5-phenyl-3-(2-phenylethyl)cyclopentene-1-carboxylate is sourced from PubChem (CID 122224688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).