[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(4-chlorophenoxy)butanoate

C20H18ClNO4 — CID 19228180

IUPAC[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(4-chlorophenoxy)butanoate
SMILESCOc1cc(/C=C\C#N)ccc1OC(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO4/c1-24-19-14-15(4-2-12-22)6-11-18(19)26-20(23)5-3-13-25-17-9-7-16(21)8-10-17/h2,4,6-11,14H,3,5,13H2,1H3/b4-2-
InChIKeyGXOHVXLPHIPKTI-RQOWECAXSA-N
MW371.82 g/mol
LogP4.65
Rot. Bonds8

About [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(4-chlorophenoxy)butanoate

[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(4-chlorophenoxy)butanoate (PubChem CID 19228180) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(4-chlorophenoxy)butanoate.

Molecular Properties

Compound Name[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(4-chlorophenoxy)butanoate
PubChem CID19228180
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(4-chlorophenoxy)butanoate
SMILESCOc1cc(/C=C\C#N)ccc1OC(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO4/c1-24-19-14-15(4-2-12-22)6-11-18(19)26-20(23)5-3-13-25-17-9-7-16(21)8-10-17/h2,4,6-11,14H,3,5,13H2,1H3/b4-2-
InChIKeyGXOHVXLPHIPKTI-RQOWECAXSA-N
XLogP4.65
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.65
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-phenoxybutanoate
CID 19228110
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 19227656
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate
CID 19226223
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 3-(4-methoxyphenyl)propanoate
CID 19229339
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(2-bromo-4-tert-butylphenoxy)butanoate
CID 19228704
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate
CID 19226980
(4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate
CID 14661643
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-(4-methoxyphenoxy)butanoate
CID 39114322
ethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate
CID 3610975
(4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate
CID 39199766
3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 20991416
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 19227439

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(4-chlorophenoxy)butanoate?
The IUPAC name of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(4-chlorophenoxy)butanoate (CID 19228180) is [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(4-chlorophenoxy)butanoate.
What is the SMILES notation for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(4-chlorophenoxy)butanoate?
The canonical SMILES for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(4-chlorophenoxy)butanoate is COc1cc(/C=C\C#N)ccc1OC(=O)CCCOc1ccc(Cl)cc1.
What is the InChIKey of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(4-chlorophenoxy)butanoate?
The InChIKey is GXOHVXLPHIPKTI-RQOWECAXSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-24-19-14-15(4-2-12-22)6-11-18(19)26-20(23)5-3-13-25-17-9-7-16(21)8-10-17/h2,4,6-11,14H,3,5,13H2,1H3/b4-2-.
What are the key properties of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(4-chlorophenoxy)butanoate?
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(4-chlorophenoxy)butanoate has a molecular weight of 371.82 g/mol, XLogP of 4.65, 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-(4-chlorophenoxy)butanoate is sourced from PubChem (CID 19228180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).