[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate

C26H22ClNO4 — CID 19170598

IUPAC[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate
SMILESCOc1cc(/C=C(\C#N)c2ccc(Cl)cc2)ccc1OC(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C26H22ClNO4/c1-17-4-10-23(12-18(17)2)31-16-26(29)32-24-11-5-19(14-25(24)30-3)13-21(15-28)20-6-8-22(27)9-7-20/h4-14H,16H2,1-3H3/b21-13+
InChIKeyKZAVJADNWSZGQZ-FYJGNVAPSA-N
MW447.92 g/mol
LogP6.01
Rot. Bonds7

About [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate

[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate (PubChem CID 19170598) has the molecular formula C26H22ClNO4 and a molecular weight of 447.92 g/mol. Its IUPAC name is [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate
PubChem CID19170598
Molecular FormulaC26H22ClNO4
Molecular Weight447.92 g/mol
Exact Mass447.12
IUPAC Name[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate
SMILESCOc1cc(/C=C(\C#N)c2ccc(Cl)cc2)ccc1OC(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C26H22ClNO4/c1-17-4-10-23(12-18(17)2)31-16-26(29)32-24-11-5-19(14-25(24)30-3)13-21(15-28)20-6-8-22(27)9-7-20/h4-14H,16H2,1-3H3/b21-13+
InChIKeyKZAVJADNWSZGQZ-FYJGNVAPSA-N
XLogP6.01
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 56.01
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
CID 39114608
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate
CID 39114524
[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-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
CID 39114575
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 19170662
[4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 23987837
[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 3334929
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate
CID 39114321
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 39114205
ethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19166374
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate (CID 19170598) is [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate is COc1cc(/C=C(\C#N)c2ccc(Cl)cc2)ccc1OC(=O)COc1ccc(C)c(C)c1.
What is the InChIKey of [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate?
The InChIKey is KZAVJADNWSZGQZ-FYJGNVAPSA-N. The full InChI is InChI=1S/C26H22ClNO4/c1-17-4-10-23(12-18(17)2)31-16-26(29)32-24-11-5-19(14-25(24)30-3)13-21(15-28)20-6-8-22(27)9-7-20/h4-14H,16H2,1-3H3/b21-13+.
What are the key properties of [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate?
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 447.92 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 19170598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).