ethyl (E)-3-(2-acetyloxy-5-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate

C14H12ClNO5 — CID 54680763

IUPACethyl (E)-3-(2-acetyloxy-5-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/O)c1cc(Cl)ccc1OC(C)=O
InChIInChI=1S/C14H12ClNO5/c1-3-20-14(19)11(7-16)13(18)10-6-9(15)4-5-12(10)21-8(2)17/h4-6,18H,3H2,1-2H3/b13-11+
InChIKeyOSJOUIITVHZADN-ACCUITESSA-N
MW309.71 g/mol
LogP2.62
Rot. Bonds4

About ethyl (E)-3-(2-acetyloxy-5-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate

ethyl (E)-3-(2-acetyloxy-5-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate (PubChem CID 54680763) has the molecular formula C14H12ClNO5 and a molecular weight of 309.71 g/mol. Its IUPAC name is ethyl (E)-3-(2-acetyloxy-5-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-acetyloxy-5-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
PubChem CID54680763
Molecular FormulaC14H12ClNO5
Molecular Weight309.71 g/mol
Exact Mass309.04
IUPAC Nameethyl (E)-3-(2-acetyloxy-5-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/O)c1cc(Cl)ccc1OC(C)=O
InChIInChI=1S/C14H12ClNO5/c1-3-20-14(19)11(7-16)13(18)10-6-9(15)4-5-12(10)21-8(2)17/h4-6,18H,3H2,1-2H3/b13-11+
InChIKeyOSJOUIITVHZADN-ACCUITESSA-N
XLogP2.62
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54746652
ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate
CID 13074372
(E)-1-(2,5-dichlorophenyl)-2-ethoxycarbonyl-3-oxobut-1-en-1-olate
CID 134098750
3-(5-chloro-2-methoxyphenyl)-2-cyanopent-2-enoic acid
CID 66935343
ethyl 2-[5-chloro-2-(3-methylbutoxy)phenyl]-2-oxoacetate
CID 91656412
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl (E)-3,5-bis(4-chlorophenyl)-2-cyanopent-2-en-4-ynoate
CID 24850816
ethyl 2-(5-chloro-2-iodophenyl)-2-oxoacetate
CID 139220418
5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid
CID 22095550
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] acetate
CID 35214415
[4-chloro-2-(chloromethyl)phenyl] acetate
CID 13254480

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-acetyloxy-5-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-acetyloxy-5-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate (CID 54680763) is ethyl (E)-3-(2-acetyloxy-5-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-acetyloxy-5-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-acetyloxy-5-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate is CCOC(=O)/C(C#N)=C(/O)c1cc(Cl)ccc1OC(C)=O.
What is the InChIKey of ethyl (E)-3-(2-acetyloxy-5-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate?
The InChIKey is OSJOUIITVHZADN-ACCUITESSA-N. The full InChI is InChI=1S/C14H12ClNO5/c1-3-20-14(19)11(7-16)13(18)10-6-9(15)4-5-12(10)21-8(2)17/h4-6,18H,3H2,1-2H3/b13-11+.
What are the key properties of ethyl (E)-3-(2-acetyloxy-5-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate?
ethyl (E)-3-(2-acetyloxy-5-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate has a molecular weight of 309.71 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-acetyloxy-5-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate is sourced from PubChem (CID 54680763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).