2-[2-[(3aS,5R,6S,6aS)-5-[2-[4-(3,5-difluorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione

C31H29F2NO5 — CID 67182644

IUPAC2-[2-[(3aS,5R,6S,6aS)-5-[2-[4-(3,5-difluorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione
SMILESCC1(C)O[C@@H]2O[C@H](CCc3ccc(-c4cc(F)cc(F)c4)cc3)[C@H](CCN3C(=O)c4ccccc4C3=O)[C@@H]2O1
InChIInChI=1S/C31H29F2NO5/c1-31(2)38-27-25(13-14-34-28(35)23-5-3-4-6-24(23)29(34)36)26(37-30(27)39-31)12-9-18-7-10-19(11-8-18)20-15-21(32)17-22(33)16-20/h3-8,10-11,15-17,25-27,30H,9,12-14H2,1-2H3/t25-,26+,27-,30-/m0/s1
InChIKeyVZFOIDIUNRXAKL-OWWCKCFISA-N
MW533.57 g/mol
LogP5.74
Rot. Bonds7

About 2-[2-[(3aS,5R,6S,6aS)-5-[2-[4-(3,5-difluorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione

2-[2-[(3aS,5R,6S,6aS)-5-[2-[4-(3,5-difluorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione (PubChem CID 67182644) has the molecular formula C31H29F2NO5 and a molecular weight of 533.57 g/mol. Its IUPAC name is 2-[2-[(3aS,5R,6S,6aS)-5-[2-[4-(3,5-difluorophenyl)phenyl]ethyl]-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-[(3aS,5R,6S,6aS)-5-[2-[4-(3,5-difluorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione
PubChem CID67182644
Molecular FormulaC31H29F2NO5
Molecular Weight533.57 g/mol
Exact Mass533.20
IUPAC Name2-[2-[(3aS,5R,6S,6aS)-5-[2-[4-(3,5-difluorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione
SMILESCC1(C)O[C@@H]2O[C@H](CCc3ccc(-c4cc(F)cc(F)c4)cc3)[C@H](CCN3C(=O)c4ccccc4C3=O)[C@@H]2O1
InChIInChI=1S/C31H29F2NO5/c1-31(2)38-27-25(13-14-34-28(35)23-5-3-4-6-24(23)29(34)36)26(37-30(27)39-31)12-9-18-7-10-19(11-8-18)20-15-21(32)17-22(33)16-20/h3-8,10-11,15-17,25-27,30H,9,12-14H2,1-2H3/t25-,26+,27-,30-/m0/s1
InChIKeyVZFOIDIUNRXAKL-OWWCKCFISA-N
XLogP5.74
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[(3aS,5R,6S,6aS)-5-[2-[4-(3,5-difluorophenyl)phenyl]ethyl]-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-[(3aS,5R,6S,6aS)-5-[2-[4-(3,5-difluorophenyl)phenyl]ethyl]-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-[(3aS,5R,6S,6aS)-5-[2-[4-(3,5-difluorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione (CID 67182644) is 2-[2-[(3aS,5R,6S,6aS)-5-[2-[4-(3,5-difluorophenyl)phenyl]ethyl]-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-[(3aS,5R,6S,6aS)-5-[2-[4-(3,5-difluorophenyl)phenyl]ethyl]-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-[(3aS,5R,6S,6aS)-5-[2-[4-(3,5-difluorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione is CC1(C)O[C@@H]2O[C@H](CCc3ccc(-c4cc(F)cc(F)c4)cc3)[C@H](CCN3C(=O)c4ccccc4C3=O)[C@@H]2O1.
What is the InChIKey of 2-[2-[(3aS,5R,6S,6aS)-5-[2-[4-(3,5-difluorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione?
The InChIKey is VZFOIDIUNRXAKL-OWWCKCFISA-N. The full InChI is InChI=1S/C31H29F2NO5/c1-31(2)38-27-25(13-14-34-28(35)23-5-3-4-6-24(23)29(34)36)26(37-30(27)39-31)12-9-18-7-10-19(11-8-18)20-15-21(32)17-22(33)16-20/h3-8,10-11,15-17,25-27,30H,9,12-14H2,1-2H3/t25-,26+,27-,30-/m0/s1.
What are the key properties of 2-[2-[(3aS,5R,6S,6aS)-5-[2-[4-(3,5-difluorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione?
2-[2-[(3aS,5R,6S,6aS)-5-[2-[4-(3,5-difluorophenyl)phenyl]ethyl]-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 533.57 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aS,5R,6S,6aS)-5-[2-[4-(3,5-difluorophenyl)phenyl]ethyl]-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 67182644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).