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

C29H28ClNO6 — CID 19175164

IUPAC[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)Oc2ccc(/C=C(\C#N)c3ccc(Cl)cc3)cc2OC)cc(OCC)c1OCC
InChIInChI=1S/C29H28ClNO6/c1-5-34-26-16-21(17-27(35-6-2)28(26)36-7-3)29(32)37-24-13-8-19(15-25(24)33-4)14-22(18-31)20-9-11-23(30)12-10-20/h8-17H,5-7H2,1-4H3/b22-14+
InChIKeyWYRRXIHNURZYHA-HYARGMPZSA-N
MW522.00 g/mol
LogP6.83
Rot. Bonds11

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

[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-triethoxybenzoate (PubChem CID 19175164) has the molecular formula C29H28ClNO6 and a molecular weight of 522.00 g/mol. Its IUPAC name is [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-triethoxybenzoate
PubChem CID19175164
Molecular FormulaC29H28ClNO6
Molecular Weight522.00 g/mol
Exact Mass521.16
IUPAC Name[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)Oc2ccc(/C=C(\C#N)c3ccc(Cl)cc3)cc2OC)cc(OCC)c1OCC
InChIInChI=1S/C29H28ClNO6/c1-5-34-26-16-21(17-27(35-6-2)28(26)36-7-3)29(32)37-24-13-8-19(15-25(24)33-4)14-22(18-31)20-9-11-23(30)12-10-20/h8-17H,5-7H2,1-4H3/b22-14+
InChIKeyWYRRXIHNURZYHA-HYARGMPZSA-N
XLogP6.83
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.00
LogP ≤ 56.83
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-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 3334929
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
CID 39114575
[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-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
CID 39114608
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 19170568
(Z)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2203509
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954721
4-[2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 3983551
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate
CID 2203320
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 2203321

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-triethoxybenzoate?
The IUPAC name of [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-triethoxybenzoate (CID 19175164) is [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-triethoxybenzoate.
What is the SMILES notation for [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-triethoxybenzoate?
The canonical SMILES for [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)Oc2ccc(/C=C(\C#N)c3ccc(Cl)cc3)cc2OC)cc(OCC)c1OCC.
What is the InChIKey of [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-triethoxybenzoate?
The InChIKey is WYRRXIHNURZYHA-HYARGMPZSA-N. The full InChI is InChI=1S/C29H28ClNO6/c1-5-34-26-16-21(17-27(35-6-2)28(26)36-7-3)29(32)37-24-13-8-19(15-25(24)33-4)14-22(18-31)20-9-11-23(30)12-10-20/h8-17H,5-7H2,1-4H3/b22-14+.
What are the key properties of [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-triethoxybenzoate?
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-triethoxybenzoate has a molecular weight of 522.00 g/mol, XLogP of 6.83, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-triethoxybenzoate is sourced from PubChem (CID 19175164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).