[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-phenoxybutanoate

C20H19NO4 — CID 19228110

IUPAC[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-phenoxybutanoate
SMILESCOc1cc(/C=C\C#N)ccc1OC(=O)CCCOc1ccccc1
InChIInChI=1S/C20H19NO4/c1-23-19-15-16(7-5-13-21)11-12-18(19)25-20(22)10-6-14-24-17-8-3-2-4-9-17/h2-5,7-9,11-12,15H,6,10,14H2,1H3/b7-5-
InChIKeyKYZSNULFDXRABH-ALCCZGGFSA-N
MW337.38 g/mol
LogP4.00
Rot. Bonds8

About [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-phenoxybutanoate

[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-phenoxybutanoate (PubChem CID 19228110) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-phenoxybutanoate.

Molecular Properties

Compound Name[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-phenoxybutanoate
PubChem CID19228110
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-phenoxybutanoate
SMILESCOc1cc(/C=C\C#N)ccc1OC(=O)CCCOc1ccccc1
InChIInChI=1S/C20H19NO4/c1-23-19-15-16(7-5-13-21)11-12-18(19)25-20(22)10-6-14-24-17-8-3-2-4-9-17/h2-5,7-9,11-12,15H,6,10,14H2,1H3/b7-5-
InChIKeyKYZSNULFDXRABH-ALCCZGGFSA-N
XLogP4.00
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(4-chlorophenoxy)butanoate
CID 19228180
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(2-bromo-4-tert-butylphenoxy)butanoate
CID 19228704
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-(4-methoxyphenoxy)butanoate
CID 39114322
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 3-(4-methoxyphenyl)propanoate
CID 19229339
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate
CID 19226223
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate
CID 19226980
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 19227656
ethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate
CID 3610975
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19226532
3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
CID 5201241
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 19227439
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 19227358

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-phenoxybutanoate?
The IUPAC name of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-phenoxybutanoate (CID 19228110) is [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-phenoxybutanoate.
What is the SMILES notation for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-phenoxybutanoate?
The canonical SMILES for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-phenoxybutanoate is COc1cc(/C=C\C#N)ccc1OC(=O)CCCOc1ccccc1.
What is the InChIKey of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-phenoxybutanoate?
The InChIKey is KYZSNULFDXRABH-ALCCZGGFSA-N. The full InChI is InChI=1S/C20H19NO4/c1-23-19-15-16(7-5-13-21)11-12-18(19)25-20(22)10-6-14-24-17-8-3-2-4-9-17/h2-5,7-9,11-12,15H,6,10,14H2,1H3/b7-5-.
What are the key properties of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-phenoxybutanoate?
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-phenoxybutanoate has a molecular weight of 337.38 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-phenoxybutanoate is sourced from PubChem (CID 19228110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).