[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

C27H19ClN2O4 — CID 39115483

IUPAC[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESN#C/C(=C/c1cccc(OC(=O)CCCN2C(=O)c3ccccc3C2=O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C27H19ClN2O4/c28-21-12-10-19(11-13-21)20(17-29)15-18-5-3-6-22(16-18)34-25(31)9-4-14-30-26(32)23-7-1-2-8-24(23)27(30)33/h1-3,5-8,10-13,15-16H,4,9,14H2/b20-15-
InChIKeyUCKITIFCFMGQQQ-HKWRFOASSA-N
MW470.91 g/mol
LogP5.39
Rot. Bonds7

About [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 39115483) has the molecular formula C27H19ClN2O4 and a molecular weight of 470.91 g/mol. Its IUPAC name is [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID39115483
Molecular FormulaC27H19ClN2O4
Molecular Weight470.91 g/mol
Exact Mass470.10
IUPAC Name[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESN#C/C(=C/c1cccc(OC(=O)CCCN2C(=O)c3ccccc3C2=O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C27H19ClN2O4/c28-21-12-10-19(11-13-21)20(17-29)15-18-5-3-6-22(16-18)34-25(31)9-4-14-30-26(32)23-7-1-2-8-24(23)27(30)33/h1-3,5-8,10-13,15-16H,4,9,14H2/b20-15-
InChIKeyUCKITIFCFMGQQQ-HKWRFOASSA-N
XLogP5.39
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.91
LogP ≤ 55.39
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 39113749
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 39112793
methyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate
CID 19197240
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
CID 39115048
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3-cyclohexylpropanoate
CID 39115479
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-benzamidoacetate
CID 39115461
[4-(2,2-dicyanoethenyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 19219161
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-fluorophenyl)acetate
CID 39115441
(4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2133038
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate
CID 39115430
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 39114223
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate
CID 39114892

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 39115483) is [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is N#C/C(=C/c1cccc(OC(=O)CCCN2C(=O)c3ccccc3C2=O)c1)c1ccc(Cl)cc1.
What is the InChIKey of [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is UCKITIFCFMGQQQ-HKWRFOASSA-N. The full InChI is InChI=1S/C27H19ClN2O4/c28-21-12-10-19(11-13-21)20(17-29)15-18-5-3-6-22(16-18)34-25(31)9-4-14-30-26(32)23-7-1-2-8-24(23)27(30)33/h1-3,5-8,10-13,15-16H,4,9,14H2/b20-15-.
What are the key properties of [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 470.91 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 39115483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).