ethyl (Z)-4-cyano-5-(4-ethoxyphenyl)-5-(4-hydroxyphenyl)pent-4-enoate

C22H23NO4 — CID 139692657

IUPACethyl (Z)-4-cyano-5-(4-ethoxyphenyl)-5-(4-hydroxyphenyl)pent-4-enoate
SMILESCCOC(=O)CC/C(C#N)=C(\c1ccc(O)cc1)c1ccc(OCC)cc1
InChIInChI=1S/C22H23NO4/c1-3-26-20-12-7-17(8-13-20)22(16-5-10-19(24)11-6-16)18(15-23)9-14-21(25)27-4-2/h5-8,10-13,24H,3-4,9,14H2,1-2H3/b22-18-
InChIKeyDDPVASRHBZXGHI-PYCFMQQDSA-N
MW365.43 g/mol
LogP4.46
Rot. Bonds8

About ethyl (Z)-4-cyano-5-(4-ethoxyphenyl)-5-(4-hydroxyphenyl)pent-4-enoate

ethyl (Z)-4-cyano-5-(4-ethoxyphenyl)-5-(4-hydroxyphenyl)pent-4-enoate (PubChem CID 139692657) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl (Z)-4-cyano-5-(4-ethoxyphenyl)-5-(4-hydroxyphenyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-cyano-5-(4-ethoxyphenyl)-5-(4-hydroxyphenyl)pent-4-enoate
PubChem CID139692657
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Nameethyl (Z)-4-cyano-5-(4-ethoxyphenyl)-5-(4-hydroxyphenyl)pent-4-enoate
SMILESCCOC(=O)CC/C(C#N)=C(\c1ccc(O)cc1)c1ccc(OCC)cc1
InChIInChI=1S/C22H23NO4/c1-3-26-20-12-7-17(8-13-20)22(16-5-10-19(24)11-6-16)18(15-23)9-14-21(25)27-4-2/h5-8,10-13,24H,3-4,9,14H2,1-2H3/b22-18-
InChIKeyDDPVASRHBZXGHI-PYCFMQQDSA-N
XLogP4.46
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanoate
CID 9086442
ethyl 5-(4-ethoxyphenyl)-5-oxopentanoate
CID 24727563
4-ethoxyphenol isocyanate
CID 20557311
4-ethoxy-N-(4-hydroxyphenyl)benzamide
CID 13388921
(4-aminoquinazolin-2-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 27908531
ethyl 6-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenoxy]hexanoate
CID 46202250
ethyl 3-cyano-3-(4-hydroxyphenyl)prop-2-enoate
CID 139577862
4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenol
CID 142764028
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
ethyl 4-oxo-5-phenoxypentanoate
CID 66322532
ethyl 3-[2-(4-cyanophenoxy)ethyl-methylamino]propanoate
CID 62012609
ethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate
CID 141454766

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-cyano-5-(4-ethoxyphenyl)-5-(4-hydroxyphenyl)pent-4-enoate?
The IUPAC name of ethyl (Z)-4-cyano-5-(4-ethoxyphenyl)-5-(4-hydroxyphenyl)pent-4-enoate (CID 139692657) is ethyl (Z)-4-cyano-5-(4-ethoxyphenyl)-5-(4-hydroxyphenyl)pent-4-enoate.
What is the SMILES notation for ethyl (Z)-4-cyano-5-(4-ethoxyphenyl)-5-(4-hydroxyphenyl)pent-4-enoate?
The canonical SMILES for ethyl (Z)-4-cyano-5-(4-ethoxyphenyl)-5-(4-hydroxyphenyl)pent-4-enoate is CCOC(=O)CC/C(C#N)=C(\c1ccc(O)cc1)c1ccc(OCC)cc1.
What is the InChIKey of ethyl (Z)-4-cyano-5-(4-ethoxyphenyl)-5-(4-hydroxyphenyl)pent-4-enoate?
The InChIKey is DDPVASRHBZXGHI-PYCFMQQDSA-N. The full InChI is InChI=1S/C22H23NO4/c1-3-26-20-12-7-17(8-13-20)22(16-5-10-19(24)11-6-16)18(15-23)9-14-21(25)27-4-2/h5-8,10-13,24H,3-4,9,14H2,1-2H3/b22-18-.
What are the key properties of ethyl (Z)-4-cyano-5-(4-ethoxyphenyl)-5-(4-hydroxyphenyl)pent-4-enoate?
ethyl (Z)-4-cyano-5-(4-ethoxyphenyl)-5-(4-hydroxyphenyl)pent-4-enoate has a molecular weight of 365.43 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-cyano-5-(4-ethoxyphenyl)-5-(4-hydroxyphenyl)pent-4-enoate is sourced from PubChem (CID 139692657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).