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

C25H20ClNO5 — CID 39114575

IUPAC[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)Oc2ccc(/C=C(/C#N)c3ccc(Cl)cc3)cc2OC)c1
InChIInChI=1S/C25H20ClNO5/c1-29-21-12-18(13-22(14-21)30-2)25(28)32-23-9-4-16(11-24(23)31-3)10-19(15-27)17-5-7-20(26)8-6-17/h4-14H,1-3H3/b19-10-
InChIKeyNISRAPIYBVPXFV-GRSHGNNSSA-N
MW449.89 g/mol
LogP5.65
Rot. Bonds7

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

[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate (PubChem CID 39114575) has the molecular formula C25H20ClNO5 and a molecular weight of 449.89 g/mol. Its IUPAC name is [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
PubChem CID39114575
Molecular FormulaC25H20ClNO5
Molecular Weight449.89 g/mol
Exact Mass449.10
IUPAC Name[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)Oc2ccc(/C=C(/C#N)c3ccc(Cl)cc3)cc2OC)c1
InChIInChI=1S/C25H20ClNO5/c1-29-21-12-18(13-22(14-21)30-2)25(28)32-23-9-4-16(11-24(23)31-3)10-19(15-27)17-5-7-20(26)8-6-17/h4-14H,1-3H3/b19-10-
InChIKeyNISRAPIYBVPXFV-GRSHGNNSSA-N
XLogP5.65
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.89
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-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] 3,4,5-triethoxybenzoate
CID 19175164
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 19170568
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 39114663
[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
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate
CID 19170582
[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4247745
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate
CID 39114660
(2S)-2-[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenoxy]propanoic acid
CID 126026939

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate?
The IUPAC name of [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate (CID 39114575) is [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)Oc2ccc(/C=C(/C#N)c3ccc(Cl)cc3)cc2OC)c1.
What is the InChIKey of [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate?
The InChIKey is NISRAPIYBVPXFV-GRSHGNNSSA-N. The full InChI is InChI=1S/C25H20ClNO5/c1-29-21-12-18(13-22(14-21)30-2)25(28)32-23-9-4-16(11-24(23)31-3)10-19(15-27)17-5-7-20(26)8-6-17/h4-14H,1-3H3/b19-10-.
What are the key properties of [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate?
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate has a molecular weight of 449.89 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 39114575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).