ethyl (5S)-3-benzhydrylidene-5-(2-chlorophenyl)-4,4-dicyanocyclopentene-1-carboxylate

C29H21ClN2O2 — CID 139091067

IUPACethyl (5S)-3-benzhydrylidene-5-(2-chlorophenyl)-4,4-dicyanocyclopentene-1-carboxylate
SMILESCCOC(=O)C1=CC(=C(c2ccccc2)c2ccccc2)C(C#N)(C#N)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C29H21ClN2O2/c1-2-34-28(33)23-17-24(26(20-11-5-3-6-12-20)21-13-7-4-8-14-21)29(18-31,19-32)27(23)22-15-9-10-16-25(22)30/h3-17,27H,2H2,1H3/t27-/m1/s1
InChIKeyYGVQRMZMKAAMCT-HHHXNRCGSA-N
MW464.95 g/mol
LogP6.46
Rot. Bonds5

About ethyl (5S)-3-benzhydrylidene-5-(2-chlorophenyl)-4,4-dicyanocyclopentene-1-carboxylate

ethyl (5S)-3-benzhydrylidene-5-(2-chlorophenyl)-4,4-dicyanocyclopentene-1-carboxylate (PubChem CID 139091067) has the molecular formula C29H21ClN2O2 and a molecular weight of 464.95 g/mol. Its IUPAC name is ethyl (5S)-3-benzhydrylidene-5-(2-chlorophenyl)-4,4-dicyanocyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-3-benzhydrylidene-5-(2-chlorophenyl)-4,4-dicyanocyclopentene-1-carboxylate
PubChem CID139091067
Molecular FormulaC29H21ClN2O2
Molecular Weight464.95 g/mol
Exact Mass464.13
IUPAC Nameethyl (5S)-3-benzhydrylidene-5-(2-chlorophenyl)-4,4-dicyanocyclopentene-1-carboxylate
SMILESCCOC(=O)C1=CC(=C(c2ccccc2)c2ccccc2)C(C#N)(C#N)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C29H21ClN2O2/c1-2-34-28(33)23-17-24(26(20-11-5-3-6-12-20)21-13-7-4-8-14-21)29(18-31,19-32)27(23)22-15-9-10-16-25(22)30/h3-17,27H,2H2,1H3/t27-/m1/s1
InChIKeyYGVQRMZMKAAMCT-HHHXNRCGSA-N
XLogP6.46
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-benzhydrylidene-4,4-dicyano-5-pyridin-3-ylcyclopentene-1-carboxylate
CID 25257030
4-(2-chlorophenyl)-5-cyano-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridine-2-carboxylic acid
CID 101086275
diethyl 4-(2-chlorophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 1299443
ethyl (6S)-6-(2-chlorophenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 989615
chloroethane;ethyl benzoate
CID 91175503
ethyl 4,4-dicyano-5-naphthalen-1-ylcyclopentene-1-carboxylate
CID 101382998
CID 158970570
CID 158970570
diethyl (1S,5R,6R)-6-benzoyl-6-cyano-5-phenylcyclohex-2-ene-1,2-dicarboxylate
CID 57381733
diethyl 2-(2-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 12641252
cis-ethyl (1S,2R)-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 86338840
ethyl 8-(2-chlorophenyl)-3-(dicyanomethylidene)-1-methyl-5-oxo-2,6-diazabicyclo[2.2.2]octane-7-carboxylate
CID 102565307
ethyl (4R)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488606

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-3-benzhydrylidene-5-(2-chlorophenyl)-4,4-dicyanocyclopentene-1-carboxylate?
The IUPAC name of ethyl (5S)-3-benzhydrylidene-5-(2-chlorophenyl)-4,4-dicyanocyclopentene-1-carboxylate (CID 139091067) is ethyl (5S)-3-benzhydrylidene-5-(2-chlorophenyl)-4,4-dicyanocyclopentene-1-carboxylate.
What is the SMILES notation for ethyl (5S)-3-benzhydrylidene-5-(2-chlorophenyl)-4,4-dicyanocyclopentene-1-carboxylate?
The canonical SMILES for ethyl (5S)-3-benzhydrylidene-5-(2-chlorophenyl)-4,4-dicyanocyclopentene-1-carboxylate is CCOC(=O)C1=CC(=C(c2ccccc2)c2ccccc2)C(C#N)(C#N)[C@@H]1c1ccccc1Cl.
What is the InChIKey of ethyl (5S)-3-benzhydrylidene-5-(2-chlorophenyl)-4,4-dicyanocyclopentene-1-carboxylate?
The InChIKey is YGVQRMZMKAAMCT-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H21ClN2O2/c1-2-34-28(33)23-17-24(26(20-11-5-3-6-12-20)21-13-7-4-8-14-21)29(18-31,19-32)27(23)22-15-9-10-16-25(22)30/h3-17,27H,2H2,1H3/t27-/m1/s1.
What are the key properties of ethyl (5S)-3-benzhydrylidene-5-(2-chlorophenyl)-4,4-dicyanocyclopentene-1-carboxylate?
ethyl (5S)-3-benzhydrylidene-5-(2-chlorophenyl)-4,4-dicyanocyclopentene-1-carboxylate has a molecular weight of 464.95 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-3-benzhydrylidene-5-(2-chlorophenyl)-4,4-dicyanocyclopentene-1-carboxylate is sourced from PubChem (CID 139091067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).