[2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

C30H27NO5 — CID 20998453

IUPAC[2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C)(C)c1ccc(/C=C/C(=O)c2ccccc2OC(=O)CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C30H27NO5/c1-30(2,3)21-15-12-20(13-16-21)14-17-25(32)24-10-6-7-11-26(24)36-27(33)18-19-31-28(34)22-8-4-5-9-23(22)29(31)35/h4-17H,18-19H2,1-3H3/b17-14+
InChIKeyFSDFJVWWIQXQFS-SAPNQHFASA-N
MW481.55 g/mol
LogP5.47
Rot. Bonds7

About [2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

[2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 20998453) has the molecular formula C30H27NO5 and a molecular weight of 481.55 g/mol. Its IUPAC name is [2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID20998453
Molecular FormulaC30H27NO5
Molecular Weight481.55 g/mol
Exact Mass481.19
IUPAC Name[2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C)(C)c1ccc(/C=C/C(=O)c2ccccc2OC(=O)CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C30H27NO5/c1-30(2,3)21-15-12-20(13-16-21)14-17-25(32)24-10-6-7-11-26(24)36-27(33)18-19-31-28(34)22-8-4-5-9-23(22)29(31)35/h4-17H,18-19H2,1-3H3/b17-14+
InChIKeyFSDFJVWWIQXQFS-SAPNQHFASA-N
XLogP5.47
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 20998453) is [2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is CC(C)(C)c1ccc(/C=C/C(=O)c2ccccc2OC(=O)CCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is FSDFJVWWIQXQFS-SAPNQHFASA-N. The full InChI is InChI=1S/C30H27NO5/c1-30(2,3)21-15-12-20(13-16-21)14-17-25(32)24-10-6-7-11-26(24)36-27(33)18-19-31-28(34)22-8-4-5-9-23(22)29(31)35/h4-17H,18-19H2,1-3H3/b17-14+.
What are the key properties of [2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
[2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 481.55 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 20998453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).