4-[4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylbenzonitrile;ethane

C26H33ClN2O — CID 143512314

IUPAC4-[4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylbenzonitrile;ethane
SMILESCC.CC.Cc1cc(C#N)ccc1C1CCC2C(=O)NCC2C1c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN2O.2C2H6/c1-13-10-14(11-24)2-7-17(13)18-8-9-19-20(12-25-22(19)26)21(18)15-3-5-16(23)6-4-15;2*1-2/h2-7,10,18-21H,8-9,12H2,1H3,(H,25,26);2*1-2H3
InChIKeyXNKXFFUCNVPZPB-UHFFFAOYSA-N
MW425.02 g/mol
LogP6.60
Rot. Bonds2

About 4-[4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylbenzonitrile;ethane

4-[4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylbenzonitrile;ethane (PubChem CID 143512314) has the molecular formula C26H33ClN2O and a molecular weight of 425.02 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylbenzonitrile;ethane.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylbenzonitrile;ethane
PubChem CID143512314
Molecular FormulaC26H33ClN2O
Molecular Weight425.02 g/mol
Exact Mass424.23
IUPAC Name4-[4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylbenzonitrile;ethane
SMILESCC.CC.Cc1cc(C#N)ccc1C1CCC2C(=O)NCC2C1c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN2O.2C2H6/c1-13-10-14(11-24)2-7-17(13)18-8-9-19-20(12-25-22(19)26)21(18)15-3-5-16(23)6-4-15;2*1-2/h2-7,10,18-21H,8-9,12H2,1H3,(H,25,26);2*1-2H3
InChIKeyXNKXFFUCNVPZPB-UHFFFAOYSA-N
XLogP6.60
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.02
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylbenzonitrile;ethane?
The IUPAC name of 4-[4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylbenzonitrile;ethane (CID 143512314) is 4-[4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylbenzonitrile;ethane.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylbenzonitrile;ethane?
The canonical SMILES for 4-[4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylbenzonitrile;ethane is CC.CC.Cc1cc(C#N)ccc1C1CCC2C(=O)NCC2C1c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylbenzonitrile;ethane?
The InChIKey is XNKXFFUCNVPZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O.2C2H6/c1-13-10-14(11-24)2-7-17(13)18-8-9-19-20(12-25-22(19)26)21(18)15-3-5-16(23)6-4-15;2*1-2/h2-7,10,18-21H,8-9,12H2,1H3,(H,25,26);2*1-2H3.
What are the key properties of 4-[4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylbenzonitrile;ethane?
4-[4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylbenzonitrile;ethane has a molecular weight of 425.02 g/mol, XLogP of 6.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylbenzonitrile;ethane is sourced from PubChem (CID 143512314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).