1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione

C22H24N2O2 — CID 119035210

IUPAC1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione
SMILESCC(C(=O)N1Cc2ccccc2C1)C(C)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C22H24N2O2/c1-15(21(25)23-11-17-7-3-4-8-18(17)12-23)16(2)22(26)24-13-19-9-5-6-10-20(19)14-24/h3-10,15-16H,11-14H2,1-2H3
InChIKeyXCNXGEWWVONQNG-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.34
Rot. Bonds3

About 1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione

1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione (PubChem CID 119035210) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione.

Molecular Properties

Compound Name1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione
PubChem CID119035210
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione
SMILESCC(C(=O)N1Cc2ccccc2C1)C(C)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C22H24N2O2/c1-15(21(25)23-11-17-7-3-4-8-18(17)12-23)16(2)22(26)24-13-19-9-5-6-10-20(19)14-24/h3-10,15-16H,11-14H2,1-2H3
InChIKeyXCNXGEWWVONQNG-UHFFFAOYSA-N
XLogP3.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one
CID 107028048
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647686
(2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one
CID 143154451
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647685
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 62232341
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 69186107
3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile
CID 62231351
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one
CID 55049812
(2R)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxypropan-1-one
CID 143478952
S-propan-2-yl 1,3-dihydroisoindole-2-carbothioate
CID 71395054
2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;hydrochloride
CID 119777884
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one
CID 94373290

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione?
The IUPAC name of 1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione (CID 119035210) is 1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione.
What is the SMILES notation for 1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione?
The canonical SMILES for 1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione is CC(C(=O)N1Cc2ccccc2C1)C(C)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of 1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione?
The InChIKey is XCNXGEWWVONQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-15(21(25)23-11-17-7-3-4-8-18(17)12-23)16(2)22(26)24-13-19-9-5-6-10-20(19)14-24/h3-10,15-16H,11-14H2,1-2H3.
What are the key properties of 1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione?
1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione has a molecular weight of 348.45 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione is sourced from PubChem (CID 119035210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).