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

C27H20N2O5 — CID 23997169

IUPAC[4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCOc1cc(C=C(C#N)c2ccccc2)ccc1OC(=O)C(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H20N2O5/c1-17(29-25(30)21-10-6-7-11-22(21)26(29)31)27(32)34-23-13-12-18(15-24(23)33-2)14-20(16-28)19-8-4-3-5-9-19/h3-15,17H,1-2H3
InChIKeyNNNOBDZHLUEOCR-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.35
Rot. Bonds6

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

[4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 23997169) has the molecular formula C27H20N2O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is [4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID23997169
Molecular FormulaC27H20N2O5
Molecular Weight452.47 g/mol
Exact Mass452.14
IUPAC Name[4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCOc1cc(C=C(C#N)c2ccccc2)ccc1OC(=O)C(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H20N2O5/c1-17(29-25(30)21-10-6-7-11-22(21)26(29)31)27(32)34-23-13-12-18(15-24(23)33-2)14-20(16-28)19-8-4-3-5-9-19/h3-15,17H,1-2H3
InChIKeyNNNOBDZHLUEOCR-UHFFFAOYSA-N
XLogP4.35
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.35
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 23853617
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate
CID 39114282
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,3-dibromo-3-phenylpropanoate
CID 19170621
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate
CID 19170617
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate
CID 39114354
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 19170662
[4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 23987837
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19170645
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-(4-methoxyphenoxy)butanoate
CID 39114322
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 39114296

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)propanoate (CID 23997169) is [4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)propanoate is COc1cc(C=C(C#N)c2ccccc2)ccc1OC(=O)C(C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is NNNOBDZHLUEOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O5/c1-17(29-25(30)21-10-6-7-11-22(21)26(29)31)27(32)34-23-13-12-18(15-24(23)33-2)14-20(16-28)19-8-4-3-5-9-19/h3-15,17H,1-2H3.
What are the key properties of [4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
[4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 452.47 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 23997169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).