ethyl 3-chloro-2-cyano-3-(4-fluorophenyl)prop-2-enoate

C12H9ClFNO2 — CID 142466779

IUPACethyl 3-chloro-2-cyano-3-(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=C(Cl)c1ccc(F)cc1
InChIInChI=1S/C12H9ClFNO2/c1-2-17-12(16)10(7-15)11(13)8-3-5-9(14)6-4-8/h3-6H,2H2,1H3
InChIKeyQJZUFCXMMGAUCB-UHFFFAOYSA-N
MW253.66 g/mol
LogP2.86
Rot. Bonds3

About ethyl 3-chloro-2-cyano-3-(4-fluorophenyl)prop-2-enoate

ethyl 3-chloro-2-cyano-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 142466779) has the molecular formula C12H9ClFNO2 and a molecular weight of 253.66 g/mol. Its IUPAC name is ethyl 3-chloro-2-cyano-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-chloro-2-cyano-3-(4-fluorophenyl)prop-2-enoate
PubChem CID142466779
Molecular FormulaC12H9ClFNO2
Molecular Weight253.66 g/mol
Exact Mass253.03
IUPAC Nameethyl 3-chloro-2-cyano-3-(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=C(Cl)c1ccc(F)cc1
InChIInChI=1S/C12H9ClFNO2/c1-2-17-12(16)10(7-15)11(13)8-3-5-9(14)6-4-8/h3-6H,2H2,1H3
InChIKeyQJZUFCXMMGAUCB-UHFFFAOYSA-N
XLogP2.86
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.66
LogP ≤ 52.86
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'}

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Related Compounds

ethyl 3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate
CID 91331196
ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54746652
ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate
CID 45156696
ethyl 2-cyano-4,4,4-trifluoro-3-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 140766671
ethyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370942
ethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate
CID 24850816
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate
CID 170190473
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate
CID 170190466

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-cyano-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-chloro-2-cyano-3-(4-fluorophenyl)prop-2-enoate (CID 142466779) is ethyl 3-chloro-2-cyano-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-chloro-2-cyano-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-chloro-2-cyano-3-(4-fluorophenyl)prop-2-enoate is CCOC(=O)C(C#N)=C(Cl)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-chloro-2-cyano-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is QJZUFCXMMGAUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO2/c1-2-17-12(16)10(7-15)11(13)8-3-5-9(14)6-4-8/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-chloro-2-cyano-3-(4-fluorophenyl)prop-2-enoate?
ethyl 3-chloro-2-cyano-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 253.66 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-cyano-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 142466779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).