[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate

C26H22ClNO6 — CID 3334929

IUPAC[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C=C(C#N)c2ccc(Cl)cc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C26H22ClNO6/c1-30-22-12-16(11-19(15-28)17-6-8-20(27)9-7-17)5-10-21(22)34-26(29)18-13-23(31-2)25(33-4)24(14-18)32-3/h5-14H,1-4H3
InChIKeyHRARMJLJTCWDBD-UHFFFAOYSA-N
MW479.92 g/mol
LogP5.66
Rot. Bonds8

About [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate

[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate (PubChem CID 3334929) has the molecular formula C26H22ClNO6 and a molecular weight of 479.92 g/mol. Its IUPAC name is [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
PubChem CID3334929
Molecular FormulaC26H22ClNO6
Molecular Weight479.92 g/mol
Exact Mass479.11
IUPAC Name[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C=C(C#N)c2ccc(Cl)cc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C26H22ClNO6/c1-30-22-12-16(11-19(15-28)17-6-8-20(27)9-7-17)5-10-21(22)34-26(29)18-13-23(31-2)25(33-4)24(14-18)32-3/h5-14H,1-4H3
InChIKeyHRARMJLJTCWDBD-UHFFFAOYSA-N
XLogP5.66
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.92
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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] 3,5-dimethoxybenzoate
CID 39114575
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-triethoxybenzoate
CID 19175164
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19170563
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 19170568
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
CID 39114608
(2S)-2-[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenoxy]propanoic acid
CID 126026939
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate
CID 19170582
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 39114487
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 39114663
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate
CID 19170598

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate (CID 3334929) is [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate is COc1cc(C=C(C#N)c2ccc(Cl)cc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is HRARMJLJTCWDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO6/c1-30-22-12-16(11-19(15-28)17-6-8-20(27)9-7-17)5-10-21(22)34-26(29)18-13-23(31-2)25(33-4)24(14-18)32-3/h5-14H,1-4H3.
What are the key properties of [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?
[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 479.92 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 3334929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).