2-[2-[(3aR,5R,6R,6aR)-5-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione

C32H30FNO5 — CID 67181857

IUPAC2-[2-[(3aR,5R,6R,6aR)-5-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione
SMILESCc1ccc(-c2ccc(C=C[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@H]3CCN3C(=O)c4ccccc4C3=O)cc2)cc1F
InChIInChI=1S/C32H30FNO5/c1-19-8-12-22(18-26(19)33)21-13-9-20(10-14-21)11-15-27-25(28-31(37-27)39-32(2,3)38-28)16-17-34-29(35)23-6-4-5-7-24(23)30(34)36/h4-15,18,25,27-28,31H,16-17H2,1-3H3/t25-,27-,28-,31-/m1/s1
InChIKeyKASGDWYCCAWWBT-QWOIFIOOSA-N
MW527.59 g/mol
LogP5.99
Rot. Bonds6

About 2-[2-[(3aR,5R,6R,6aR)-5-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione

2-[2-[(3aR,5R,6R,6aR)-5-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione (PubChem CID 67181857) has the molecular formula C32H30FNO5 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[2-[(3aR,5R,6R,6aR)-5-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(3aR,5R,6R,6aR)-5-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione
PubChem CID67181857
Molecular FormulaC32H30FNO5
Molecular Weight527.59 g/mol
Exact Mass527.21
IUPAC Name2-[2-[(3aR,5R,6R,6aR)-5-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione
SMILESCc1ccc(-c2ccc(C=C[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@H]3CCN3C(=O)c4ccccc4C3=O)cc2)cc1F
InChIInChI=1S/C32H30FNO5/c1-19-8-12-22(18-26(19)33)21-13-9-20(10-14-21)11-15-27-25(28-31(37-27)39-32(2,3)38-28)16-17-34-29(35)23-6-4-5-7-24(23)30(34)36/h4-15,18,25,27-28,31H,16-17H2,1-3H3/t25-,27-,28-,31-/m1/s1
InChIKeyKASGDWYCCAWWBT-QWOIFIOOSA-N
XLogP5.99
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[(3aR,5R,6R,6aR)-5-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aR,5R,6R,6aR)-5-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(3aR,5R,6R,6aR)-5-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione (CID 67181857) is 2-[2-[(3aR,5R,6R,6aR)-5-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(3aR,5R,6R,6aR)-5-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(3aR,5R,6R,6aR)-5-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione is Cc1ccc(-c2ccc(C=C[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@H]3CCN3C(=O)c4ccccc4C3=O)cc2)cc1F.
What is the InChIKey of 2-[2-[(3aR,5R,6R,6aR)-5-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione?
The InChIKey is KASGDWYCCAWWBT-QWOIFIOOSA-N. The full InChI is InChI=1S/C32H30FNO5/c1-19-8-12-22(18-26(19)33)21-13-9-20(10-14-21)11-15-27-25(28-31(37-27)39-32(2,3)38-28)16-17-34-29(35)23-6-4-5-7-24(23)30(34)36/h4-15,18,25,27-28,31H,16-17H2,1-3H3/t25-,27-,28-,31-/m1/s1.
What are the key properties of 2-[2-[(3aR,5R,6R,6aR)-5-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione?
2-[2-[(3aR,5R,6R,6aR)-5-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione has a molecular weight of 527.59 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aR,5R,6R,6aR)-5-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 67181857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).