ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate

C12H10ClNO3 — CID 54746652

IUPACethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(C#N)=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClNO3/c1-2-17-12(16)10(7-14)11(15)8-3-5-9(13)6-4-8/h3-6,15H,2H2,1H3
InChIKeyYCEGTBKZVZKUMF-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.70
Rot. Bonds3

About ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate

ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate (PubChem CID 54746652) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
PubChem CID54746652
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Nameethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(C#N)=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClNO3/c1-2-17-12(16)10(7-14)11(15)8-3-5-9(13)6-4-8/h3-6,15H,2H2,1H3
InChIKeyYCEGTBKZVZKUMF-UHFFFAOYSA-N
XLogP2.70
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate
CID 24850816
ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate
CID 13074372
ethyl 3-[(4-chlorobenzoyl)amino]-2-cyano-3-(4-fluorophenyl)prop-2-enoate
CID 91331196
ethyl (E)-3-(2-acetyloxy-5-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54680763
ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(4-nitrobenzoyl)amino]phenyl]prop-2-enoate
CID 54677749
2-[4-[(E)-2-cyano-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 54707414
ethyl 3-chloro-2-cyano-3-(4-fluorophenyl)prop-2-enoate
CID 142466779
ethyl (E)-2-cyano-3-[4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-3-hydroxyprop-2-enoate
CID 98121547
ethyl (E)-2-cyano-3-[4-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-3-hydroxyprop-2-enoate
CID 98121546
ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(3-methoxybenzoyl)amino]phenyl]prop-2-enoate
CID 54706147
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate
CID 10834180

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate (CID 54746652) is ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate is CCOC(=O)C(C#N)=C(O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate?
The InChIKey is YCEGTBKZVZKUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-2-17-12(16)10(7-14)11(15)8-3-5-9(13)6-4-8/h3-6,15H,2H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate?
ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate has a molecular weight of 251.67 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate is sourced from PubChem (CID 54746652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).