2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane

C35H37NO5 — CID 144822259

IUPAC2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane
SMILESCC.COc1ccc(C(OCCCCN2C(=O)c3ccccc3C2=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H31NO5.C2H6/c1-37-27-18-14-25(15-19-27)33(24-10-4-3-5-11-24,26-16-20-28(38-2)21-17-26)39-23-9-8-22-34-31(35)29-12-6-7-13-30(29)32(34)36;1-2/h3-7,10-21H,8-9,22-23H2,1-2H3;1-2H3
InChIKeyGMGIQFZIBNOZKF-UHFFFAOYSA-N
MW551.68 g/mol
LogP7.11
Rot. Bonds11

About 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane

2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane (PubChem CID 144822259) has the molecular formula C35H37NO5 and a molecular weight of 551.68 g/mol. Its IUPAC name is 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane.

Molecular Properties

Compound Name2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane
PubChem CID144822259
Molecular FormulaC35H37NO5
Molecular Weight551.68 g/mol
Exact Mass551.27
IUPAC Name2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane
SMILESCC.COc1ccc(C(OCCCCN2C(=O)c3ccccc3C2=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H31NO5.C2H6/c1-37-27-18-14-25(15-19-27)33(24-10-4-3-5-11-24,26-16-20-28(38-2)21-17-26)39-23-9-8-22-34-31(35)29-12-6-7-13-30(29)32(34)36;1-2/h3-7,10-21H,8-9,22-23H2,1-2H3;1-2H3
InChIKeyGMGIQFZIBNOZKF-UHFFFAOYSA-N
XLogP7.11
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]-3-ethenyl-4-methylpyrrole-2,5-dione
CID 123631928
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
2-[bis(4-methoxyphenyl)-phenylmethoxy]isoindole-1,3-dione
CID 134565945
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium
CID 70693782
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
1-[3-cyclopenta-1,3-dien-1-ylpropoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 12067687
1-methoxy-4-[(4-methoxyphenyl)-phenyl-[3-[3-(4-phenylmethoxybutoxy)propoxy]propoxy]methyl]benzene
CID 175834590
1-methoxy-4-(10-trityloxydecoxymethyl)benzene
CID 11284058
3-(1,3-dioxoisoindol-2-yl)propyl N-(4-methoxyphenyl)carbamate
CID 4192304
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane?
The IUPAC name of 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane (CID 144822259) is 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane.
What is the SMILES notation for 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane?
The canonical SMILES for 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane is CC.COc1ccc(C(OCCCCN2C(=O)c3ccccc3C2=O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane?
The InChIKey is GMGIQFZIBNOZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO5.C2H6/c1-37-27-18-14-25(15-19-27)33(24-10-4-3-5-11-24,26-16-20-28(38-2)21-17-26)39-23-9-8-22-34-31(35)29-12-6-7-13-30(29)32(34)36;1-2/h3-7,10-21H,8-9,22-23H2,1-2H3;1-2H3.
What are the key properties of 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane?
2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane has a molecular weight of 551.68 g/mol, XLogP of 7.11, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane is sourced from PubChem (CID 144822259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).