1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene

C48H58O8 — CID 90276539

IUPAC1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene
SMILESCCOC(C)Oc1ccc(C(c2ccc(OC(C)OCC)cc2)c2ccc(C(c3ccc(OC(C)OCC)cc3)c3ccc(OC(C)OCC)cc3)cc2)cc1
InChIInChI=1S/C48H58O8/c1-9-49-33(5)53-43-25-17-39(18-26-43)47(40-19-27-44(28-20-40)54-34(6)50-10-2)37-13-15-38(16-14-37)48(41-21-29-45(30-22-41)55-35(7)51-11-3)42-23-31-46(32-24-42)56-36(8)52-12-4/h13-36,47-48H,9-12H2,1-8H3
InChIKeyNJTXOCLFWBJCOG-UHFFFAOYSA-N
MW762.98 g/mol
LogP11.09
Rot. Bonds22

About 1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene

1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene (PubChem CID 90276539) has the molecular formula C48H58O8 and a molecular weight of 762.98 g/mol. Its IUPAC name is 1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene.

Molecular Properties

Compound Name1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene
PubChem CID90276539
Molecular FormulaC48H58O8
Molecular Weight762.98 g/mol
Exact Mass762.41
IUPAC Name1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene
SMILESCCOC(C)Oc1ccc(C(c2ccc(OC(C)OCC)cc2)c2ccc(C(c3ccc(OC(C)OCC)cc3)c3ccc(OC(C)OCC)cc3)cc2)cc1
InChIInChI=1S/C48H58O8/c1-9-49-33(5)53-43-25-17-39(18-26-43)47(40-19-27-44(28-20-40)54-34(6)50-10-2)37-13-15-38(16-14-37)48(41-21-29-45(30-22-41)55-35(7)51-11-3)42-23-31-46(32-24-42)56-36(8)52-12-4/h13-36,47-48H,9-12H2,1-8H3
InChIKeyNJTXOCLFWBJCOG-UHFFFAOYSA-N
XLogP11.09
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.98
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(1-ethoxyethoxy)benzene
CID 10934047
4-(1-ethoxyethoxy)aniline
CID 139920192
2-amino-1-[4-(1-ethoxyethoxy)phenyl]ethanol
CID 11379114
1-(1-ethoxyethoxy)-4-[4-(1-ethoxyethoxy)phenyl]tellanylbenzene
CID 140901390
1-(2,5-dimethylheptan-4-yl)-4-(1-ethoxyethoxy)benzene
CID 123503822
1-[1,1-bis[4-(1-ethoxyethoxy)phenyl]ethyl]-4-(1-ethoxyethoxy)benzene
CID 22726285
1-(1-ethoxyethoxy)-4-(2,2,5-trimethylheptan-3-yl)benzene
CID 123183893
3,3-bis[4-(1-ethoxyethoxy)phenyl]-2-hydroxypropanoic acid
CID 57190095
bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium
CID 18945784
4-[[4-(1-ethoxyethoxy)phenyl]methyl]phenol
CID 23546598
4-[4-[4-(1-ethoxyethoxy)phenyl]hexan-2-yl]phenol
CID 23556512
tert-butyl 3,3-bis[4-(1-ethoxyethoxy)phenyl]-2-hydroxypropanoate
CID 54137263

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene?
The IUPAC name of 1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene (CID 90276539) is 1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene.
What is the SMILES notation for 1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene?
The canonical SMILES for 1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene is CCOC(C)Oc1ccc(C(c2ccc(OC(C)OCC)cc2)c2ccc(C(c3ccc(OC(C)OCC)cc3)c3ccc(OC(C)OCC)cc3)cc2)cc1.
What is the InChIKey of 1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene?
The InChIKey is NJTXOCLFWBJCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58O8/c1-9-49-33(5)53-43-25-17-39(18-26-43)47(40-19-27-44(28-20-40)54-34(6)50-10-2)37-13-15-38(16-14-37)48(41-21-29-45(30-22-41)55-35(7)51-11-3)42-23-31-46(32-24-42)56-36(8)52-12-4/h13-36,47-48H,9-12H2,1-8H3.
What are the key properties of 1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene?
1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene has a molecular weight of 762.98 g/mol, XLogP of 11.09, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene is sourced from PubChem (CID 90276539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).