3-(2-ethylphenyl)-7-[6-[[6-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyhexyl-methoxy-methylsilyl]oxy-methoxy-methylsilyl]hexoxy]chromen-2-one

C50H62O9Si2 — CID 153305926

IUPAC3-(2-ethylphenyl)-7-[6-[[6-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyhexyl-methoxy-methylsilyl]oxy-methoxy-methylsilyl]hexoxy]chromen-2-one
SMILESCCc1ccccc1-c1cc2ccc(OCCCCCC[Si](C)(OC)O[Si](C)(CCCCCCOc3ccc4cc(-c5ccccc5CC)c(=O)oc4c3)OC)cc2oc1=O
InChIInChI=1S/C50H62O9Si2/c1-7-37-21-13-15-23-43(37)45-33-39-25-27-41(35-47(39)57-49(45)51)55-29-17-9-11-19-31-60(5,53-3)59-61(6,54-4)32-20-12-10-18-30-56-42-28-26-40-34-46(50(52)58-48(40)36-42)44-24-16-14-22-38(44)8-2/h13-16,21-28,33-36H,7-12,17-20,29-32H2,1-6H3
InChIKeyOBADSGNSLUXRFA-UHFFFAOYSA-N
MW863.21 g/mol
LogP12.39
Rot. Bonds24

About 3-(2-ethylphenyl)-7-[6-[[6-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyhexyl-methoxy-methylsilyl]oxy-methoxy-methylsilyl]hexoxy]chromen-2-one

3-(2-ethylphenyl)-7-[6-[[6-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyhexyl-methoxy-methylsilyl]oxy-methoxy-methylsilyl]hexoxy]chromen-2-one (PubChem CID 153305926) has the molecular formula C50H62O9Si2 and a molecular weight of 863.21 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-7-[6-[[6-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyhexyl-methoxy-methylsilyl]oxy-methoxy-methylsilyl]hexoxy]chromen-2-one.

Molecular Properties

Compound Name3-(2-ethylphenyl)-7-[6-[[6-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyhexyl-methoxy-methylsilyl]oxy-methoxy-methylsilyl]hexoxy]chromen-2-one
PubChem CID153305926
Molecular FormulaC50H62O9Si2
Molecular Weight863.21 g/mol
Exact Mass862.39
IUPAC Name3-(2-ethylphenyl)-7-[6-[[6-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyhexyl-methoxy-methylsilyl]oxy-methoxy-methylsilyl]hexoxy]chromen-2-one
SMILESCCc1ccccc1-c1cc2ccc(OCCCCCC[Si](C)(OC)O[Si](C)(CCCCCCOc3ccc4cc(-c5ccccc5CC)c(=O)oc4c3)OC)cc2oc1=O
InChIInChI=1S/C50H62O9Si2/c1-7-37-21-13-15-23-43(37)45-33-39-25-27-41(35-47(39)57-49(45)51)55-29-17-9-11-19-31-60(5,53-3)59-61(6,54-4)32-20-12-10-18-30-56-42-28-26-40-34-46(50(52)58-48(40)36-42)44-24-16-14-22-38(44)8-2/h13-16,21-28,33-36H,7-12,17-20,29-32H2,1-6H3
InChIKeyOBADSGNSLUXRFA-UHFFFAOYSA-N
XLogP12.39
TPSA106.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.21
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

7-[8-[dimethoxy(methyl)silyl]octoxy]-3-(2-ethylphenyl)chromen-2-one
CID 153306007
7-[4-(ethenoxymethoxy)-7-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyheptoxy]-3-(2-ethylphenyl)chromen-2-one
CID 153454840
7-(6-triethoxysilylhexoxy)-3-[2-(trifluoromethoxy)phenyl]chromen-2-one
CID 153305937
[6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate
CID 153454812
[6-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-5-hydroxyhexyl] 2-methylprop-2-enoate
CID 146412134
[5-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
CID 153454792
[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
CID 153306096
3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414
3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one
CID 166685960
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
7-[6-[diethoxy(methyl)silyl]-3,4-difluorohexoxy]-3-(2-ethyl-4-pentylphenyl)chromen-2-one
CID 153305950
7-octoxy-2-oxochromene-3-carboxylic acid
CID 21182395

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)-7-[6-[[6-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyhexyl-methoxy-methylsilyl]oxy-methoxy-methylsilyl]hexoxy]chromen-2-one?
The IUPAC name of 3-(2-ethylphenyl)-7-[6-[[6-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyhexyl-methoxy-methylsilyl]oxy-methoxy-methylsilyl]hexoxy]chromen-2-one (CID 153305926) is 3-(2-ethylphenyl)-7-[6-[[6-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyhexyl-methoxy-methylsilyl]oxy-methoxy-methylsilyl]hexoxy]chromen-2-one.
What is the SMILES notation for 3-(2-ethylphenyl)-7-[6-[[6-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyhexyl-methoxy-methylsilyl]oxy-methoxy-methylsilyl]hexoxy]chromen-2-one?
The canonical SMILES for 3-(2-ethylphenyl)-7-[6-[[6-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyhexyl-methoxy-methylsilyl]oxy-methoxy-methylsilyl]hexoxy]chromen-2-one is CCc1ccccc1-c1cc2ccc(OCCCCCC[Si](C)(OC)O[Si](C)(CCCCCCOc3ccc4cc(-c5ccccc5CC)c(=O)oc4c3)OC)cc2oc1=O.
What is the InChIKey of 3-(2-ethylphenyl)-7-[6-[[6-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyhexyl-methoxy-methylsilyl]oxy-methoxy-methylsilyl]hexoxy]chromen-2-one?
The InChIKey is OBADSGNSLUXRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62O9Si2/c1-7-37-21-13-15-23-43(37)45-33-39-25-27-41(35-47(39)57-49(45)51)55-29-17-9-11-19-31-60(5,53-3)59-61(6,54-4)32-20-12-10-18-30-56-42-28-26-40-34-46(50(52)58-48(40)36-42)44-24-16-14-22-38(44)8-2/h13-16,21-28,33-36H,7-12,17-20,29-32H2,1-6H3.
What are the key properties of 3-(2-ethylphenyl)-7-[6-[[6-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyhexyl-methoxy-methylsilyl]oxy-methoxy-methylsilyl]hexoxy]chromen-2-one?
3-(2-ethylphenyl)-7-[6-[[6-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyhexyl-methoxy-methylsilyl]oxy-methoxy-methylsilyl]hexoxy]chromen-2-one has a molecular weight of 863.21 g/mol, XLogP of 12.39, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)-7-[6-[[6-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyhexyl-methoxy-methylsilyl]oxy-methoxy-methylsilyl]hexoxy]chromen-2-one is sourced from PubChem (CID 153305926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).