ethyl 3-(4-chlorophenyl)-4,4-dicyanobut-3-enoate

C14H11ClN2O2 — CID 10707509

IUPACethyl 3-(4-chlorophenyl)-4,4-dicyanobut-3-enoate
SMILESCCOC(=O)CC(=C(C#N)C#N)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClN2O2/c1-2-19-14(18)7-13(11(8-16)9-17)10-3-5-12(15)6-4-10/h3-6H,2,7H2,1H3
InChIKeyQKYXGJCZJRTUSN-UHFFFAOYSA-N
MW274.71 g/mol
LogP3.09
Rot. Bonds4

About ethyl 3-(4-chlorophenyl)-4,4-dicyanobut-3-enoate

ethyl 3-(4-chlorophenyl)-4,4-dicyanobut-3-enoate (PubChem CID 10707509) has the molecular formula C14H11ClN2O2 and a molecular weight of 274.71 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-4,4-dicyanobut-3-enoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-4,4-dicyanobut-3-enoate
PubChem CID10707509
Molecular FormulaC14H11ClN2O2
Molecular Weight274.71 g/mol
Exact Mass274.05
IUPAC Nameethyl 3-(4-chlorophenyl)-4,4-dicyanobut-3-enoate
SMILESCCOC(=O)CC(=C(C#N)C#N)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClN2O2/c1-2-19-14(18)7-13(11(8-16)9-17)10-3-5-12(15)6-4-10/h3-6H,2,7H2,1H3
InChIKeyQKYXGJCZJRTUSN-UHFFFAOYSA-N
XLogP3.09
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,4-dicyano-3-phenylbut-3-enoate
CID 10514187
ethyl 2-[[(E)-3-(4-chlorophenyl)-2-cyano-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetate
CID 2819250
ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54746652
ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184
ethyl 4-methyl-3-phenylpent-3-enoate
CID 14521609
ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 14923350
ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
CID 13021625
ethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate
CID 24850816
diethyl 2-[(4-chlorophenyl)methylidene]butanedioate
CID 85409409
CID 69196430
CID 69196430
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-4,4-dicyanobut-3-enoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-4,4-dicyanobut-3-enoate (CID 10707509) is ethyl 3-(4-chlorophenyl)-4,4-dicyanobut-3-enoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-4,4-dicyanobut-3-enoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-4,4-dicyanobut-3-enoate is CCOC(=O)CC(=C(C#N)C#N)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-4,4-dicyanobut-3-enoate?
The InChIKey is QKYXGJCZJRTUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2/c1-2-19-14(18)7-13(11(8-16)9-17)10-3-5-12(15)6-4-10/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-4,4-dicyanobut-3-enoate?
ethyl 3-(4-chlorophenyl)-4,4-dicyanobut-3-enoate has a molecular weight of 274.71 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-4,4-dicyanobut-3-enoate is sourced from PubChem (CID 10707509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).