2-[1-(1-benzhydrylazetidin-3-ylidene)propan-2-yl]isoindole-1,3-dione

C27H24N2O2 — CID 175765186

IUPAC2-[1-(1-benzhydrylazetidin-3-ylidene)propan-2-yl]isoindole-1,3-dione
SMILESCC(C=C1CN(C(c2ccccc2)c2ccccc2)C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H24N2O2/c1-19(29-26(30)23-14-8-9-15-24(23)27(29)31)16-20-17-28(18-20)25(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-16,19,25H,17-18H2,1H3
InChIKeyADNRKZUYRVMLBI-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.70
Rot. Bonds5

About 2-[1-(1-benzhydrylazetidin-3-ylidene)propan-2-yl]isoindole-1,3-dione

2-[1-(1-benzhydrylazetidin-3-ylidene)propan-2-yl]isoindole-1,3-dione (PubChem CID 175765186) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[1-(1-benzhydrylazetidin-3-ylidene)propan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(1-benzhydrylazetidin-3-ylidene)propan-2-yl]isoindole-1,3-dione
PubChem CID175765186
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name2-[1-(1-benzhydrylazetidin-3-ylidene)propan-2-yl]isoindole-1,3-dione
SMILESCC(C=C1CN(C(c2ccccc2)c2ccccc2)C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H24N2O2/c1-19(29-26(30)23-14-8-9-15-24(23)27(29)31)16-20-17-28(18-20)25(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-16,19,25H,17-18H2,1H3
InChIKeyADNRKZUYRVMLBI-UHFFFAOYSA-N
XLogP4.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-1-(azetidin-3-ylidene)propan-2-yl]isoindole-1,3-dione
CID 175377766
2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 3365703
5-benzhydryl-1,2,5-triazepane-3,7-dione
CID 22769787
2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685
6,13-dibenzhydryl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 4561521
CID 163871249
CID 163871249
2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione
CID 14295610
2-[(1R)-1-(3-chlorophenyl)ethyl]isoindole-1,3-dione
CID 101386514
(2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate
CID 6948636
1-benzhydryl-4-methylpiperazine
CID 6726
2-[(2R,4R)-4-(1,3-dioxoisoindol-2-yl)pentan-2-yl]isoindole-1,3-dione
CID 100990759

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzhydrylazetidin-3-ylidene)propan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(1-benzhydrylazetidin-3-ylidene)propan-2-yl]isoindole-1,3-dione (CID 175765186) is 2-[1-(1-benzhydrylazetidin-3-ylidene)propan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(1-benzhydrylazetidin-3-ylidene)propan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(1-benzhydrylazetidin-3-ylidene)propan-2-yl]isoindole-1,3-dione is CC(C=C1CN(C(c2ccccc2)c2ccccc2)C1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(1-benzhydrylazetidin-3-ylidene)propan-2-yl]isoindole-1,3-dione?
The InChIKey is ADNRKZUYRVMLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O2/c1-19(29-26(30)23-14-8-9-15-24(23)27(29)31)16-20-17-28(18-20)25(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-16,19,25H,17-18H2,1H3.
What are the key properties of 2-[1-(1-benzhydrylazetidin-3-ylidene)propan-2-yl]isoindole-1,3-dione?
2-[1-(1-benzhydrylazetidin-3-ylidene)propan-2-yl]isoindole-1,3-dione has a molecular weight of 408.50 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzhydrylazetidin-3-ylidene)propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 175765186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).