[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate

C18H13Cl2NO4 — CID 19227656

IUPAC[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
SMILESCOc1cc(/C=C\C#N)ccc1OC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2NO4/c1-23-17-9-12(3-2-8-21)4-6-16(17)25-18(22)11-24-15-7-5-13(19)10-14(15)20/h2-7,9-10H,11H2,1H3/b3-2-
InChIKeyGJKFDRSTTLQABX-IHWYPQMZSA-N
MW378.21 g/mol
LogP4.52
Rot. Bonds6

About [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate

[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate (PubChem CID 19227656) has the molecular formula C18H13Cl2NO4 and a molecular weight of 378.21 g/mol. Its IUPAC name is [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
PubChem CID19227656
Molecular FormulaC18H13Cl2NO4
Molecular Weight378.21 g/mol
Exact Mass377.02
IUPAC Name[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
SMILESCOc1cc(/C=C\C#N)ccc1OC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2NO4/c1-23-17-9-12(3-2-8-21)4-6-16(17)25-18(22)11-24-15-7-5-13(19)10-14(15)20/h2-7,9-10H,11H2,1H3/b3-2-
InChIKeyGJKFDRSTTLQABX-IHWYPQMZSA-N
XLogP4.52
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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] 2-chloroacetate
CID 19226223
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 19166033
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 39114296
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(4-chlorophenoxy)butanoate
CID 19228180
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2-chlorophenoxy)acetate
CID 39114812
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-phenoxybutanoate
CID 19228110
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 3-(4-methoxyphenyl)propanoate
CID 19229339
(4-methoxyphenyl) 2-(2,4-dichlorophenoxy)acetate
CID 914130
(4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate
CID 39199766
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 19227439
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(2-bromo-4-tert-butylphenoxy)butanoate
CID 19228704
3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
CID 5201241

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate (CID 19227656) is [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate is COc1cc(/C=C\C#N)ccc1OC(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is GJKFDRSTTLQABX-IHWYPQMZSA-N. The full InChI is InChI=1S/C18H13Cl2NO4/c1-23-17-9-12(3-2-8-21)4-6-16(17)25-18(22)11-24-15-7-5-13(19)10-14(15)20/h2-7,9-10H,11H2,1H3/b3-2-.
What are the key properties of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate?
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 378.21 g/mol, XLogP of 4.52, 6 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] 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 19227656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).