[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

C26H18N2O4 — CID 39112793

IUPAC[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESN#C/C(=C/c1ccc(OC(=O)CCN2C(=O)c3ccccc3C2=O)cc1)c1ccccc1
InChIInChI=1S/C26H18N2O4/c27-17-20(19-6-2-1-3-7-19)16-18-10-12-21(13-11-18)32-24(29)14-15-28-25(30)22-8-4-5-9-23(22)26(28)31/h1-13,16H,14-15H2/b20-16-
InChIKeyYEKPRMNLQWAHJX-SILNSSARSA-N
MW422.44 g/mol
LogP4.34
Rot. Bonds6

About [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 39112793) has the molecular formula C26H18N2O4 and a molecular weight of 422.44 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID39112793
Molecular FormulaC26H18N2O4
Molecular Weight422.44 g/mol
Exact Mass422.13
IUPAC Name[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESN#C/C(=C/c1ccc(OC(=O)CCN2C(=O)c3ccccc3C2=O)cc1)c1ccccc1
InChIInChI=1S/C26H18N2O4/c27-17-20(19-6-2-1-3-7-19)16-18-10-12-21(13-11-18)32-24(29)14-15-28-25(30)22-8-4-5-9-23(22)26(28)31/h1-13,16H,14-15H2/b20-16-
InChIKeyYEKPRMNLQWAHJX-SILNSSARSA-N
XLogP4.34
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.34
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-(2,2-dicyanoethenyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 19219161
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 39113749
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 39115483
(4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 23906269
(4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2133038
[4-(4-methylphenyl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 1184334
(2-cyanophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2409384
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(4-ethoxyphenyl)acetate
CID 39112684
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate
CID 39113964
methyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate
CID 19197240
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate
CID 39113811
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39112770

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 39112793) is [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is N#C/C(=C/c1ccc(OC(=O)CCN2C(=O)c3ccccc3C2=O)cc1)c1ccccc1.
What is the InChIKey of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is YEKPRMNLQWAHJX-SILNSSARSA-N. The full InChI is InChI=1S/C26H18N2O4/c27-17-20(19-6-2-1-3-7-19)16-18-10-12-21(13-11-18)32-24(29)14-15-28-25(30)22-8-4-5-9-23(22)26(28)31/h1-13,16H,14-15H2/b20-16-.
What are the key properties of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 422.44 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 39112793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).