4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C25H25NO3 — CID 2944998

IUPAC4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CCOCCN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O
InChIInChI=1S/C25H25NO3/c1-2-16-29-17-15-26-24(27)22-20(18-9-5-3-6-10-18)13-14-21(23(22)25(26)28)19-11-7-4-8-12-19/h2-14,20-23H,1,15-17H2
InChIKeyOUBIGLZJPLNSOY-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.93
Rot. Bonds7

About 4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2944998) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2944998
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CCOCCN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O
InChIInChI=1S/C25H25NO3/c1-2-16-29-17-15-26-24(27)22-20(18-9-5-3-6-10-18)13-14-21(23(22)25(26)28)19-11-7-4-8-12-19/h2-14,20-23H,1,15-17H2
InChIKeyOUBIGLZJPLNSOY-UHFFFAOYSA-N
XLogP3.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2944998) is 4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C=CCOCCN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O.
What is the InChIKey of 4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is OUBIGLZJPLNSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3/c1-2-16-29-17-15-26-24(27)22-20(18-9-5-3-6-10-18)13-14-21(23(22)25(26)28)19-11-7-4-8-12-19/h2-14,20-23H,1,15-17H2.
What are the key properties of 4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 387.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2944998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).