ethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate

C20H13Cl2NO2 — CID 24850816

IUPACethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate
SMILESCCOC(=O)/C(C#N)=C(/C#Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H13Cl2NO2/c1-2-25-20(24)19(13-23)18(15-6-10-17(22)11-7-15)12-5-14-3-8-16(21)9-4-14/h3-4,6-11H,2H2,1H3/b19-18-
InChIKeyLLYUYSHTCLUHDK-HNENSFHCSA-N
MW370.24 g/mol
LogP4.89
Rot. Bonds3

About ethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate

ethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate (PubChem CID 24850816) has the molecular formula C20H13Cl2NO2 and a molecular weight of 370.24 g/mol. Its IUPAC name is ethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate.

Molecular Properties

Compound Nameethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate
PubChem CID24850816
Molecular FormulaC20H13Cl2NO2
Molecular Weight370.24 g/mol
Exact Mass369.03
IUPAC Nameethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate
SMILESCCOC(=O)/C(C#N)=C(/C#Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H13Cl2NO2/c1-2-25-20(24)19(13-23)18(15-6-10-17(22)11-7-15)12-5-14-3-8-16(21)9-4-14/h3-4,6-11H,2H2,1H3/b19-18-
InChIKeyLLYUYSHTCLUHDK-HNENSFHCSA-N
XLogP4.89
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54746652
ethyl 3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate
CID 91331196
ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate
CID 13074372
ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate
CID 10834180
ethyl 3-chloro-2-cyano-3-(4-fluorophenyl)prop-2-enoate
CID 142466779
ethyl 2-[[(E)-3-(4-chlorophenyl)-2-cyano-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetate
CID 2819250
ethyl 3-(4-chlorophenyl)-4,4-dicyanobut-3-enoate
CID 10707509
ethyl 7-(4-chlorophenyl)-2-diazo-3,5-dioxohept-6-ynoate
CID 164665336
ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
CID 166593676
ethyl (Z)-3-[bis(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]-3-(4-chlorophenyl)-2-cyanoprop-2-enoate
CID 139076245
ethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate
CID 44604535
ethyl (E)-3-(2-acetyloxy-5-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54680763

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate?
The IUPAC name of ethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate (CID 24850816) is ethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate.
What is the SMILES notation for ethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate?
The canonical SMILES for ethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate is CCOC(=O)/C(C#N)=C(/C#Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate?
The InChIKey is LLYUYSHTCLUHDK-HNENSFHCSA-N. The full InChI is InChI=1S/C20H13Cl2NO2/c1-2-25-20(24)19(13-23)18(15-6-10-17(22)11-7-15)12-5-14-3-8-16(21)9-4-14/h3-4,6-11H,2H2,1H3/b19-18-.
What are the key properties of ethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate?
ethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate has a molecular weight of 370.24 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate is sourced from PubChem (CID 24850816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).