1,2-bis(ethenyl)-3-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]benzene;2-[2-[1-(4-butylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;ethane

C61H76O4 — CID 144772167

IUPAC1,2-bis(ethenyl)-3-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]benzene;2-[2-[1-(4-butylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;ethane
SMILESC=Cc1cccc(COc2ccc(C(CC(C)(C)C)C(C)(C)C)cc2)c1C=C.CC.CCCCc1ccc(OC(C)OCCOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1
InChIInChI=1S/C32H34O3.C27H36O.C2H6/c1-3-4-12-26-19-21-29(22-20-26)35-25(2)33-23-24-34-32-30(27-13-7-5-8-14-27)17-11-18-31(32)28-15-9-6-10-16-28;1-9-20-12-11-13-22(24(20)10-2)19-28-23-16-14-21(15-17-23)25(27(6,7)8)18-26(3,4)5;1-2/h5-11,13-22,25H,3-4,12,23-24H2,1-2H3;9-17,25H,1-2,18-19H2,3-8H3;1-2H3
InChIKeyMFKSAADDLKMBRQ-UHFFFAOYSA-N
MW873.28 g/mol
LogP17.33
Rot. Bonds19

About 1,2-bis(ethenyl)-3-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]benzene;2-[2-[1-(4-butylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;ethane

1,2-bis(ethenyl)-3-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]benzene;2-[2-[1-(4-butylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;ethane (PubChem CID 144772167) has the molecular formula C61H76O4 and a molecular weight of 873.28 g/mol. Its IUPAC name is 1,2-bis(ethenyl)-3-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]benzene;2-[2-[1-(4-butylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;ethane.

Molecular Properties

Compound Name1,2-bis(ethenyl)-3-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]benzene;2-[2-[1-(4-butylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;ethane
PubChem CID144772167
Molecular FormulaC61H76O4
Molecular Weight873.28 g/mol
Exact Mass872.57
IUPAC Name1,2-bis(ethenyl)-3-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]benzene;2-[2-[1-(4-butylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;ethane
SMILESC=Cc1cccc(COc2ccc(C(CC(C)(C)C)C(C)(C)C)cc2)c1C=C.CC.CCCCc1ccc(OC(C)OCCOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1
InChIInChI=1S/C32H34O3.C27H36O.C2H6/c1-3-4-12-26-19-21-29(22-20-26)35-25(2)33-23-24-34-32-30(27-13-7-5-8-14-27)17-11-18-31(32)28-15-9-6-10-16-28;1-9-20-12-11-13-22(24(20)10-2)19-28-23-16-14-21(15-17-23)25(27(6,7)8)18-26(3,4)5;1-2/h5-11,13-22,25H,3-4,12,23-24H2,1-2H3;9-17,25H,1-2,18-19H2,3-8H3;1-2H3
InChIKeyMFKSAADDLKMBRQ-UHFFFAOYSA-N
XLogP17.33
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.28
LogP ≤ 517.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-butylphenoxy)methyl]benzaldehyde
CID 87366786
1,3-diphenyl-2-[1-[4-(2,2,4-trimethylhexan-3-yl)phenoxy]ethylperoxy]benzene
CID 123841110
1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene
CID 21363315
1-butan-2-yl-4-[1-[2-(2-pentylphenoxy)ethoxy]ethoxy]benzene
CID 59950376
2-[2-[(4-butylphenoxy)methyl]phenyl]ethanamine
CID 115493361
1-ethenyl-2-(4-tetradecoxyphenyl)benzene
CID 102407772
1,3-diphenyl-2-propoxybenzene;1-(2-methylpentan-3-yl)-4-(2-methylpropyl)benzene
CID 143952428
1-(1-butoxyethoxy)-4-ethenylnaphthalene
CID 18350138
1-ethenyl-2-(4-hexylphenyl)benzene
CID 173095750
4-[7-ethyl-9-[4-[1-[2-(4-hexan-3-ylphenoxy)ethoxy]ethoxy]phenyl]-2,2,5,5,7,10-hexamethylundecan-4-yl]phenol
CID 123876903
2-[(4-butan-2-ylphenoxy)methoxy]-1,3-diphenylbenzene
CID 89251443
[4-[11-[4-(1-ethoxyethoxy)phenyl]-3-(4-hydroxyphenyl)-2,2,5,5,6,9,9,10,13,13-decamethyltetradecan-7-yl]phenyl] benzoate
CID 145349287

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(ethenyl)-3-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]benzene;2-[2-[1-(4-butylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;ethane?
The IUPAC name of 1,2-bis(ethenyl)-3-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]benzene;2-[2-[1-(4-butylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;ethane (CID 144772167) is 1,2-bis(ethenyl)-3-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]benzene;2-[2-[1-(4-butylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;ethane.
What is the SMILES notation for 1,2-bis(ethenyl)-3-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]benzene;2-[2-[1-(4-butylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;ethane?
The canonical SMILES for 1,2-bis(ethenyl)-3-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]benzene;2-[2-[1-(4-butylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;ethane is C=Cc1cccc(COc2ccc(C(CC(C)(C)C)C(C)(C)C)cc2)c1C=C.CC.CCCCc1ccc(OC(C)OCCOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1.
What is the InChIKey of 1,2-bis(ethenyl)-3-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]benzene;2-[2-[1-(4-butylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;ethane?
The InChIKey is MFKSAADDLKMBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O3.C27H36O.C2H6/c1-3-4-12-26-19-21-29(22-20-26)35-25(2)33-23-24-34-32-30(27-13-7-5-8-14-27)17-11-18-31(32)28-15-9-6-10-16-28;1-9-20-12-11-13-22(24(20)10-2)19-28-23-16-14-21(15-17-23)25(27(6,7)8)18-26(3,4)5;1-2/h5-11,13-22,25H,3-4,12,23-24H2,1-2H3;9-17,25H,1-2,18-19H2,3-8H3;1-2H3.
What are the key properties of 1,2-bis(ethenyl)-3-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]benzene;2-[2-[1-(4-butylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;ethane?
1,2-bis(ethenyl)-3-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]benzene;2-[2-[1-(4-butylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;ethane has a molecular weight of 873.28 g/mol, XLogP of 17.33, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(ethenyl)-3-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]benzene;2-[2-[1-(4-butylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;ethane is sourced from PubChem (CID 144772167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).