1-[[4-(2,5-dimethylhexan-3-yl)phenoxy]-[2-(2,6-diphenylphenoxy)ethoxy]methyl]-1H-indene

C44H46O3 — CID 89181440

IUPAC1-[[4-(2,5-dimethylhexan-3-yl)phenoxy]-[2-(2,6-diphenylphenoxy)ethoxy]methyl]-1H-indene
SMILESCC(C)CC(c1ccc(OC(OCCOc2c(-c3ccccc3)cccc2-c2ccccc2)C2C=Cc3ccccc32)cc1)C(C)C
InChIInChI=1S/C44H46O3/c1-31(2)30-42(32(3)4)36-22-25-37(26-23-36)47-44(41-27-24-35-18-11-12-19-38(35)41)46-29-28-45-43-39(33-14-7-5-8-15-33)20-13-21-40(43)34-16-9-6-10-17-34/h5-27,31-32,41-42,44H,28-30H2,1-4H3
InChIKeyHONHWGPKMMHBGU-UHFFFAOYSA-N
MW622.85 g/mol
LogP11.42
Rot. Bonds14

About 1-[[4-(2,5-dimethylhexan-3-yl)phenoxy]-[2-(2,6-diphenylphenoxy)ethoxy]methyl]-1H-indene

1-[[4-(2,5-dimethylhexan-3-yl)phenoxy]-[2-(2,6-diphenylphenoxy)ethoxy]methyl]-1H-indene (PubChem CID 89181440) has the molecular formula C44H46O3 and a molecular weight of 622.85 g/mol. Its IUPAC name is 1-[[4-(2,5-dimethylhexan-3-yl)phenoxy]-[2-(2,6-diphenylphenoxy)ethoxy]methyl]-1H-indene.

Molecular Properties

Compound Name1-[[4-(2,5-dimethylhexan-3-yl)phenoxy]-[2-(2,6-diphenylphenoxy)ethoxy]methyl]-1H-indene
PubChem CID89181440
Molecular FormulaC44H46O3
Molecular Weight622.85 g/mol
Exact Mass622.34
IUPAC Name1-[[4-(2,5-dimethylhexan-3-yl)phenoxy]-[2-(2,6-diphenylphenoxy)ethoxy]methyl]-1H-indene
SMILESCC(C)CC(c1ccc(OC(OCCOc2c(-c3ccccc3)cccc2-c2ccccc2)C2C=Cc3ccccc32)cc1)C(C)C
InChIInChI=1S/C44H46O3/c1-31(2)30-42(32(3)4)36-22-25-37(26-23-36)47-44(41-27-24-35-18-11-12-19-38(35)41)46-29-28-45-43-39(33-14-7-5-8-15-33)20-13-21-40(43)34-16-9-6-10-17-34/h5-27,31-32,41-42,44H,28-30H2,1-4H3
InChIKeyHONHWGPKMMHBGU-UHFFFAOYSA-N
XLogP11.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.85
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethylperoxy]-1,3-diphenylbenzene
CID 123664949
1,3-diphenyl-2-propoxybenzene;1-(2-methylpentan-3-yl)-4-(2-methylpropyl)benzene
CID 143952428
9-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]anthracene
CID 123456326
2-[(4-butan-2-ylphenoxy)methoxy]-1,3-diphenylbenzene
CID 89251443
1,3-diphenyl-2-[1-[4-(2,2,4-trimethylhexan-3-yl)phenoxy]ethylperoxy]benzene
CID 123841110
1-butan-2-yl-4-[2-methoxy-1-[2-(2-phenylphenoxy)ethoxy]ethoxy]benzene
CID 89342263
1-phenyl-2-(2-propan-2-yloxyethoxy)benzene
CID 71073529
9-[2-[4-(2,5-dimethylhexan-3-yl)phenoxy]-2-ethoxyethyl]anthracene
CID 123742634
1-(2,5-dimethylheptan-4-yl)-4-(1-ethoxyethoxy)benzene
CID 123503822
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
1-(2,5-dimethylhexan-3-yl)-4-[1-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]benzene;ethane
CID 144963490
1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]-1H-indene;1-[(4-butan-2-ylphenoxy)-cyclohexyloxymethyl]-1H-indene;1-[(4-butan-2-ylphenoxy)-[2-(4-cyclohexylphenoxy)ethoxy]methyl]-1H-indene;1-[(4-butan-2-ylphenoxy)-ethoxymethyl]-1H-indene;1-[(4-butan-2-ylphenoxy)-methoxymethyl]-1H-indene;1-[(4-butan-2-ylphenoxy)-(2-phenylethoxy)methyl]-1H-indene;4-[(4-butan-2-ylphenoxy)-(8-tricyclo[5.2.1.02,6]decanyloxy)methyl]-3,4-dihydro-2H-thiochromene
CID 158690903

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,5-dimethylhexan-3-yl)phenoxy]-[2-(2,6-diphenylphenoxy)ethoxy]methyl]-1H-indene?
The IUPAC name of 1-[[4-(2,5-dimethylhexan-3-yl)phenoxy]-[2-(2,6-diphenylphenoxy)ethoxy]methyl]-1H-indene (CID 89181440) is 1-[[4-(2,5-dimethylhexan-3-yl)phenoxy]-[2-(2,6-diphenylphenoxy)ethoxy]methyl]-1H-indene.
What is the SMILES notation for 1-[[4-(2,5-dimethylhexan-3-yl)phenoxy]-[2-(2,6-diphenylphenoxy)ethoxy]methyl]-1H-indene?
The canonical SMILES for 1-[[4-(2,5-dimethylhexan-3-yl)phenoxy]-[2-(2,6-diphenylphenoxy)ethoxy]methyl]-1H-indene is CC(C)CC(c1ccc(OC(OCCOc2c(-c3ccccc3)cccc2-c2ccccc2)C2C=Cc3ccccc32)cc1)C(C)C.
What is the InChIKey of 1-[[4-(2,5-dimethylhexan-3-yl)phenoxy]-[2-(2,6-diphenylphenoxy)ethoxy]methyl]-1H-indene?
The InChIKey is HONHWGPKMMHBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46O3/c1-31(2)30-42(32(3)4)36-22-25-37(26-23-36)47-44(41-27-24-35-18-11-12-19-38(35)41)46-29-28-45-43-39(33-14-7-5-8-15-33)20-13-21-40(43)34-16-9-6-10-17-34/h5-27,31-32,41-42,44H,28-30H2,1-4H3.
What are the key properties of 1-[[4-(2,5-dimethylhexan-3-yl)phenoxy]-[2-(2,6-diphenylphenoxy)ethoxy]methyl]-1H-indene?
1-[[4-(2,5-dimethylhexan-3-yl)phenoxy]-[2-(2,6-diphenylphenoxy)ethoxy]methyl]-1H-indene has a molecular weight of 622.85 g/mol, XLogP of 11.42, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,5-dimethylhexan-3-yl)phenoxy]-[2-(2,6-diphenylphenoxy)ethoxy]methyl]-1H-indene is sourced from PubChem (CID 89181440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).