2-[7-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,3,5-trimethylheptyl]-7-[[2-hydroxy-3-[4-[2-[4-(1-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C65H78N2O13 — CID 176820413

IUPAC2-[7-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,3,5-trimethylheptyl]-7-[[2-hydroxy-3-[4-[2-[4-(1-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCOC(C)Oc1ccc(C(C)(C)c2ccc(OCC(O)COCC34C=CC(O3)C3C(=O)N(CCC(C)(C)CC(C)CCN5C(=O)C6C7C=CC(C(c8cc(C)c(O)c(C)c8)c8cc(C)c(O)c(C)c8)(O7)C6C5=O)C(=O)C34)cc2)cc1
InChIInChI=1S/C65H78N2O13/c1-36(22-26-66-59(72)52-50-21-24-65(80-50,55(52)61(66)74)53(42-28-37(2)56(69)38(3)29-42)43-30-39(4)57(70)40(5)31-43)32-62(7,8)25-27-67-58(71)51-49-20-23-64(79-49,54(51)60(67)73)35-76-33-46(68)34-77-47-16-12-44(13-17-47)63(9,10)45-14-18-48(19-15-45)78-41(6)75-11/h12-21,23-24,28-31,36,41,46,49-55,68-70H,22,25-27,32-35H2,1-11H3
InChIKeyMMANPTMLYDAIJG-UHFFFAOYSA-N
MW1095.34 g/mol
LogP9.07
Rot. Bonds23

About 2-[7-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,3,5-trimethylheptyl]-7-[[2-hydroxy-3-[4-[2-[4-(1-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

2-[7-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,3,5-trimethylheptyl]-7-[[2-hydroxy-3-[4-[2-[4-(1-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 176820413) has the molecular formula C65H78N2O13 and a molecular weight of 1095.34 g/mol. Its IUPAC name is 2-[7-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,3,5-trimethylheptyl]-7-[[2-hydroxy-3-[4-[2-[4-(1-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[7-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,3,5-trimethylheptyl]-7-[[2-hydroxy-3-[4-[2-[4-(1-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID176820413
Molecular FormulaC65H78N2O13
Molecular Weight1095.34 g/mol
Exact Mass1094.55
IUPAC Name2-[7-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,3,5-trimethylheptyl]-7-[[2-hydroxy-3-[4-[2-[4-(1-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCOC(C)Oc1ccc(C(C)(C)c2ccc(OCC(O)COCC34C=CC(O3)C3C(=O)N(CCC(C)(C)CC(C)CCN5C(=O)C6C7C=CC(C(c8cc(C)c(O)c(C)c8)c8cc(C)c(O)c(C)c8)(O7)C6C5=O)C(=O)C34)cc2)cc1
InChIInChI=1S/C65H78N2O13/c1-36(22-26-66-59(72)52-50-21-24-65(80-50,55(52)61(66)74)53(42-28-37(2)56(69)38(3)29-42)43-30-39(4)57(70)40(5)31-43)32-62(7,8)25-27-67-58(71)51-49-20-23-64(79-49,54(51)60(67)73)35-76-33-46(68)34-77-47-16-12-44(13-17-47)63(9,10)45-14-18-48(19-15-45)78-41(6)75-11/h12-21,23-24,28-31,36,41,46,49-55,68-70H,22,25-27,32-35H2,1-11H3
InChIKeyMMANPTMLYDAIJG-UHFFFAOYSA-N
XLogP9.07
TPSA190.83 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.34
LogP ≤ 59.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[7-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,3,5-trimethylheptyl]-7-[[2-hydroxy-3-[4-[2-[4-(1-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,5,5-trimethylhexyl]-7-[[3-[[3-[[2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]-2-hydroxypropoxy]methoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 176774733
7-ethyl-2-[6-[7-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[(2-hydroxy-3-methoxypropoxy)methoxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 176877975
2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-7-[[3-[4-[2-[4-[3-(12-ethoxydodecoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 176774753
7-[4-hydroxy-5-[4-[2-[4-(2-hydroxy-3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]pentyl]-2-(4-hydroxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 176877964
(2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-ol
CID 118052763
(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 90381403
1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20661045
(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 66562891
(2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate
CID 176825630
5-[(4R)-7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]pentanoic acid
CID 89432107
3-[(2S)-3-[4-[2-[4-[(2R)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 92853467
3-[3-[4-[2-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 2884368

Frequently Asked Questions

What is the IUPAC name of 2-[7-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,3,5-trimethylheptyl]-7-[[2-hydroxy-3-[4-[2-[4-(1-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-[7-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,3,5-trimethylheptyl]-7-[[2-hydroxy-3-[4-[2-[4-(1-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 176820413) is 2-[7-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,3,5-trimethylheptyl]-7-[[2-hydroxy-3-[4-[2-[4-(1-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-[7-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,3,5-trimethylheptyl]-7-[[2-hydroxy-3-[4-[2-[4-(1-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-[7-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,3,5-trimethylheptyl]-7-[[2-hydroxy-3-[4-[2-[4-(1-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is COC(C)Oc1ccc(C(C)(C)c2ccc(OCC(O)COCC34C=CC(O3)C3C(=O)N(CCC(C)(C)CC(C)CCN5C(=O)C6C7C=CC(C(c8cc(C)c(O)c(C)c8)c8cc(C)c(O)c(C)c8)(O7)C6C5=O)C(=O)C34)cc2)cc1.
What is the InChIKey of 2-[7-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,3,5-trimethylheptyl]-7-[[2-hydroxy-3-[4-[2-[4-(1-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is MMANPTMLYDAIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H78N2O13/c1-36(22-26-66-59(72)52-50-21-24-65(80-50,55(52)61(66)74)53(42-28-37(2)56(69)38(3)29-42)43-30-39(4)57(70)40(5)31-43)32-62(7,8)25-27-67-58(71)51-49-20-23-64(79-49,54(51)60(67)73)35-76-33-46(68)34-77-47-16-12-44(13-17-47)63(9,10)45-14-18-48(19-15-45)78-41(6)75-11/h12-21,23-24,28-31,36,41,46,49-55,68-70H,22,25-27,32-35H2,1-11H3.
What are the key properties of 2-[7-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,3,5-trimethylheptyl]-7-[[2-hydroxy-3-[4-[2-[4-(1-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
2-[7-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,3,5-trimethylheptyl]-7-[[2-hydroxy-3-[4-[2-[4-(1-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 1095.34 g/mol, XLogP of 9.07, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,3,5-trimethylheptyl]-7-[[2-hydroxy-3-[4-[2-[4-(1-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 176820413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).