2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]phenyl]methyl]isoindole-1,3-dione

C45H71NO5 — CID 91971416

IUPAC2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]phenyl]methyl]isoindole-1,3-dione
SMILESCC(C)CCC[C@H](C)CCOc1cc(CN2C(=O)c3ccccc3C2=O)cc(OCC[C@@H](C)CCCC(C)C)c1OCC[C@@H](C)CCCC(C)C
InChIInChI=1S/C45H71NO5/c1-32(2)15-12-18-35(7)23-26-49-41-29-38(31-46-44(47)39-21-10-11-22-40(39)45(46)48)30-42(50-27-24-36(8)19-13-16-33(3)4)43(41)51-28-25-37(9)20-14-17-34(5)6/h10-11,21-22,29-30,32-37H,12-20,23-28,31H2,1-9H3/t35-,36-,37-/m0/s1
InChIKeyQGJVJVXHXBOZJI-FSEITFBQSA-N
MW706.07 g/mol
LogP12.18
Rot. Bonds26

About 2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]phenyl]methyl]isoindole-1,3-dione

2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]phenyl]methyl]isoindole-1,3-dione (PubChem CID 91971416) has the molecular formula C45H71NO5 and a molecular weight of 706.07 g/mol. Its IUPAC name is 2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]phenyl]methyl]isoindole-1,3-dione
PubChem CID91971416
Molecular FormulaC45H71NO5
Molecular Weight706.07 g/mol
Exact Mass705.53
IUPAC Name2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]phenyl]methyl]isoindole-1,3-dione
SMILESCC(C)CCC[C@H](C)CCOc1cc(CN2C(=O)c3ccccc3C2=O)cc(OCC[C@@H](C)CCCC(C)C)c1OCC[C@@H](C)CCCC(C)C
InChIInChI=1S/C45H71NO5/c1-32(2)15-12-18-35(7)23-26-49-41-29-38(31-46-44(47)39-21-10-11-22-40(39)45(46)48)30-42(50-27-24-36(8)19-13-16-33(3)4)43(41)51-28-25-37(9)20-14-17-34(5)6/h10-11,21-22,29-30,32-37H,12-20,23-28,31H2,1-9H3/t35-,36-,37-/m0/s1
InChIKeyQGJVJVXHXBOZJI-FSEITFBQSA-N
XLogP12.18
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.07
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7,18-bis[[3,4,5-tris(3,7-dimethyloctoxy)phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 101043451
3,4,5-tris(3,7-dimethyloctoxy)aniline
CID 72799399
2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
CID 100942085
2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
N-[3,5-bis[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]phenyl]-3,4,5-tris(3,7-dimethyloctoxy)benzamide
CID 74975190
3-(1,3-dioxoisoindol-2-yl)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]propanamide
CID 55725283
1-N,3-N,5-N-tris[2-[3-[[3,4,5-tris[(3R)-3,7-dimethyloctoxy]benzoyl]amino]-2-pyridinyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide
CID 177485443
2-(3,7,11,15-tetramethylhexadec-2-enyl)isoindole-1,3-dione
CID 175607133
2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]isoindole-1,3-dione
CID 164756235
N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline
CID 22974817
1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
CID 22174235
3-[4,5-bis(3,7-dimethyloctoxy)-2-thiophen-3-ylphenyl]thiophene
CID 123954755

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]phenyl]methyl]isoindole-1,3-dione (CID 91971416) is 2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]phenyl]methyl]isoindole-1,3-dione is CC(C)CCC[C@H](C)CCOc1cc(CN2C(=O)c3ccccc3C2=O)cc(OCC[C@@H](C)CCCC(C)C)c1OCC[C@@H](C)CCCC(C)C.
What is the InChIKey of 2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is QGJVJVXHXBOZJI-FSEITFBQSA-N. The full InChI is InChI=1S/C45H71NO5/c1-32(2)15-12-18-35(7)23-26-49-41-29-38(31-46-44(47)39-21-10-11-22-40(39)45(46)48)30-42(50-27-24-36(8)19-13-16-33(3)4)43(41)51-28-25-37(9)20-14-17-34(5)6/h10-11,21-22,29-30,32-37H,12-20,23-28,31H2,1-9H3/t35-,36-,37-/m0/s1.
What are the key properties of 2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]phenyl]methyl]isoindole-1,3-dione?
2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 706.07 g/mol, XLogP of 12.18, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 91971416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).