2-[2-[(2S,3S,4R,5S)-2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethyl]-4,5-dihydroxyoxolan-3-yl]ethyl]isoindole-1,3-dione

C29H28FNO5 — CID 67182291

IUPAC2-[2-[(2S,3S,4R,5S)-2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethyl]-4,5-dihydroxyoxolan-3-yl]ethyl]isoindole-1,3-dione
SMILESCc1ccc(-c2ccc(CC[C@@H]3O[C@H](O)[C@H](O)[C@@H]3CCN3C(=O)c4ccccc4C3=O)cc2)cc1F
InChIInChI=1S/C29H28FNO5/c1-17-6-10-20(16-24(17)30)19-11-7-18(8-12-19)9-13-25-23(26(32)29(35)36-25)14-15-31-27(33)21-4-2-3-5-22(21)28(31)34/h2-8,10-12,16,23,25-26,29,32,35H,9,13-15H2,1H3/t23-,25+,26-,29+/m1/s1
InChIKeyUSZZUGHPNZKRQG-HYFMXHDLSA-N
MW489.54 g/mol
LogP4.11
Rot. Bonds7

About 2-[2-[(2S,3S,4R,5S)-2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethyl]-4,5-dihydroxyoxolan-3-yl]ethyl]isoindole-1,3-dione

2-[2-[(2S,3S,4R,5S)-2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethyl]-4,5-dihydroxyoxolan-3-yl]ethyl]isoindole-1,3-dione (PubChem CID 67182291) has the molecular formula C29H28FNO5 and a molecular weight of 489.54 g/mol. Its IUPAC name is 2-[2-[(2S,3S,4R,5S)-2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethyl]-4,5-dihydroxyoxolan-3-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(2S,3S,4R,5S)-2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethyl]-4,5-dihydroxyoxolan-3-yl]ethyl]isoindole-1,3-dione
PubChem CID67182291
Molecular FormulaC29H28FNO5
Molecular Weight489.54 g/mol
Exact Mass489.20
IUPAC Name2-[2-[(2S,3S,4R,5S)-2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethyl]-4,5-dihydroxyoxolan-3-yl]ethyl]isoindole-1,3-dione
SMILESCc1ccc(-c2ccc(CC[C@@H]3O[C@H](O)[C@H](O)[C@@H]3CCN3C(=O)c4ccccc4C3=O)cc2)cc1F
InChIInChI=1S/C29H28FNO5/c1-17-6-10-20(16-24(17)30)19-11-7-18(8-12-19)9-13-25-23(26(32)29(35)36-25)14-15-31-27(33)21-4-2-3-5-22(21)28(31)34/h2-8,10-12,16,23,25-26,29,32,35H,9,13-15H2,1H3/t23-,25+,26-,29+/m1/s1
InChIKeyUSZZUGHPNZKRQG-HYFMXHDLSA-N
XLogP4.11
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,3S,4R,5S)-2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethyl]-4,5-dihydroxyoxolan-3-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(2S,3S,4R,5S)-2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethyl]-4,5-dihydroxyoxolan-3-yl]ethyl]isoindole-1,3-dione (CID 67182291) is 2-[2-[(2S,3S,4R,5S)-2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethyl]-4,5-dihydroxyoxolan-3-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(2S,3S,4R,5S)-2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethyl]-4,5-dihydroxyoxolan-3-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(2S,3S,4R,5S)-2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethyl]-4,5-dihydroxyoxolan-3-yl]ethyl]isoindole-1,3-dione is Cc1ccc(-c2ccc(CC[C@@H]3O[C@H](O)[C@H](O)[C@@H]3CCN3C(=O)c4ccccc4C3=O)cc2)cc1F.
What is the InChIKey of 2-[2-[(2S,3S,4R,5S)-2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethyl]-4,5-dihydroxyoxolan-3-yl]ethyl]isoindole-1,3-dione?
The InChIKey is USZZUGHPNZKRQG-HYFMXHDLSA-N. The full InChI is InChI=1S/C29H28FNO5/c1-17-6-10-20(16-24(17)30)19-11-7-18(8-12-19)9-13-25-23(26(32)29(35)36-25)14-15-31-27(33)21-4-2-3-5-22(21)28(31)34/h2-8,10-12,16,23,25-26,29,32,35H,9,13-15H2,1H3/t23-,25+,26-,29+/m1/s1.
What are the key properties of 2-[2-[(2S,3S,4R,5S)-2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethyl]-4,5-dihydroxyoxolan-3-yl]ethyl]isoindole-1,3-dione?
2-[2-[(2S,3S,4R,5S)-2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethyl]-4,5-dihydroxyoxolan-3-yl]ethyl]isoindole-1,3-dione has a molecular weight of 489.54 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,3S,4R,5S)-2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethyl]-4,5-dihydroxyoxolan-3-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 67182291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).