ethyl 3-benzhydrylidene-4,4-dicyano-5-pyridin-3-ylcyclopentene-1-carboxylate

C28H21N3O2 — CID 25257030

IUPACethyl 3-benzhydrylidene-4,4-dicyano-5-pyridin-3-ylcyclopentene-1-carboxylate
SMILESCCOC(=O)C1=CC(=C(c2ccccc2)c2ccccc2)C(C#N)(C#N)C1c1cccnc1
InChIInChI=1S/C28H21N3O2/c1-2-33-27(32)23-16-24(28(18-29,19-30)26(23)22-14-9-15-31-17-22)25(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-17,26H,2H2,1H3
InChIKeyYQJOMXRCSMYGGM-UHFFFAOYSA-N
MW431.50 g/mol
LogP5.20
Rot. Bonds5

About ethyl 3-benzhydrylidene-4,4-dicyano-5-pyridin-3-ylcyclopentene-1-carboxylate

ethyl 3-benzhydrylidene-4,4-dicyano-5-pyridin-3-ylcyclopentene-1-carboxylate (PubChem CID 25257030) has the molecular formula C28H21N3O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is ethyl 3-benzhydrylidene-4,4-dicyano-5-pyridin-3-ylcyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzhydrylidene-4,4-dicyano-5-pyridin-3-ylcyclopentene-1-carboxylate
PubChem CID25257030
Molecular FormulaC28H21N3O2
Molecular Weight431.50 g/mol
Exact Mass431.16
IUPAC Nameethyl 3-benzhydrylidene-4,4-dicyano-5-pyridin-3-ylcyclopentene-1-carboxylate
SMILESCCOC(=O)C1=CC(=C(c2ccccc2)c2ccccc2)C(C#N)(C#N)C1c1cccnc1
InChIInChI=1S/C28H21N3O2/c1-2-33-27(32)23-16-24(28(18-29,19-30)26(23)22-14-9-15-31-17-22)25(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-17,26H,2H2,1H3
InChIKeyYQJOMXRCSMYGGM-UHFFFAOYSA-N
XLogP5.20
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (5S)-3-benzhydrylidene-5-(2-chlorophenyl)-4,4-dicyanocyclopentene-1-carboxylate
CID 139091067
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
ethyl benzoate;pyridine-3-carboxamide
CID 175250777
diethyl (4S,6R,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1308459
diethyl (1S,5R,6R)-6-benzoyl-6-cyano-5-phenylcyclohex-2-ene-1,2-dicarboxylate
CID 57381733
ethyl (2S)-1-diphenylphosphoryl-2-pyridin-3-yl-2,5-dihydropyrrole-3-carboxylate
CID 135053835
ethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate
CID 122402974
ethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 3241678
ethyl (4S)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 721403
ethyl (3R,5R)-4,4-dicyano-5-phenyl-3-(2-phenylethyl)cyclopentene-1-carboxylate
CID 122224688
ethyl (6S)-3,4-dimethyl-2-oxo-6-pyridin-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 40553101
methyl (4S)-2-amino-5-cyano-6-ethyl-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 7327444

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzhydrylidene-4,4-dicyano-5-pyridin-3-ylcyclopentene-1-carboxylate?
The IUPAC name of ethyl 3-benzhydrylidene-4,4-dicyano-5-pyridin-3-ylcyclopentene-1-carboxylate (CID 25257030) is ethyl 3-benzhydrylidene-4,4-dicyano-5-pyridin-3-ylcyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 3-benzhydrylidene-4,4-dicyano-5-pyridin-3-ylcyclopentene-1-carboxylate?
The canonical SMILES for ethyl 3-benzhydrylidene-4,4-dicyano-5-pyridin-3-ylcyclopentene-1-carboxylate is CCOC(=O)C1=CC(=C(c2ccccc2)c2ccccc2)C(C#N)(C#N)C1c1cccnc1.
What is the InChIKey of ethyl 3-benzhydrylidene-4,4-dicyano-5-pyridin-3-ylcyclopentene-1-carboxylate?
The InChIKey is YQJOMXRCSMYGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O2/c1-2-33-27(32)23-16-24(28(18-29,19-30)26(23)22-14-9-15-31-17-22)25(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-17,26H,2H2,1H3.
What are the key properties of ethyl 3-benzhydrylidene-4,4-dicyano-5-pyridin-3-ylcyclopentene-1-carboxylate?
ethyl 3-benzhydrylidene-4,4-dicyano-5-pyridin-3-ylcyclopentene-1-carboxylate has a molecular weight of 431.50 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzhydrylidene-4,4-dicyano-5-pyridin-3-ylcyclopentene-1-carboxylate is sourced from PubChem (CID 25257030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).