7-[6-[diethoxy(methyl)silyl]-3,4-difluorohexoxy]-3-(2-ethyl-4-pentylphenyl)chromen-2-one

C33H46F2O5Si — CID 153305950

IUPAC7-[6-[diethoxy(methyl)silyl]-3,4-difluorohexoxy]-3-(2-ethyl-4-pentylphenyl)chromen-2-one
SMILESCCCCCc1ccc(-c2cc3ccc(OCCC(F)C(F)CC[Si](C)(OCC)OCC)cc3oc2=O)c(CC)c1
InChIInChI=1S/C33H46F2O5Si/c1-6-10-11-12-24-13-16-28(25(7-2)21-24)29-22-26-14-15-27(23-32(26)40-33(29)36)37-19-17-30(34)31(35)18-20-41(5,38-8-3)39-9-4/h13-16,21-23,30-31H,6-12,17-20H2,1-5H3
InChIKeyDHNXPSKCCRQZHG-UHFFFAOYSA-N
MW588.81 g/mol
LogP8.74
Rot. Bonds18

About 7-[6-[diethoxy(methyl)silyl]-3,4-difluorohexoxy]-3-(2-ethyl-4-pentylphenyl)chromen-2-one

7-[6-[diethoxy(methyl)silyl]-3,4-difluorohexoxy]-3-(2-ethyl-4-pentylphenyl)chromen-2-one (PubChem CID 153305950) has the molecular formula C33H46F2O5Si and a molecular weight of 588.81 g/mol. Its IUPAC name is 7-[6-[diethoxy(methyl)silyl]-3,4-difluorohexoxy]-3-(2-ethyl-4-pentylphenyl)chromen-2-one.

Molecular Properties

Compound Name7-[6-[diethoxy(methyl)silyl]-3,4-difluorohexoxy]-3-(2-ethyl-4-pentylphenyl)chromen-2-one
PubChem CID153305950
Molecular FormulaC33H46F2O5Si
Molecular Weight588.81 g/mol
Exact Mass588.31
IUPAC Name7-[6-[diethoxy(methyl)silyl]-3,4-difluorohexoxy]-3-(2-ethyl-4-pentylphenyl)chromen-2-one
SMILESCCCCCc1ccc(-c2cc3ccc(OCCC(F)C(F)CC[Si](C)(OCC)OCC)cc3oc2=O)c(CC)c1
InChIInChI=1S/C33H46F2O5Si/c1-6-10-11-12-24-13-16-28(25(7-2)21-24)29-22-26-14-15-27(23-32(26)40-33(29)36)37-19-17-30(34)31(35)18-20-41(5,38-8-3)39-9-4/h13-16,21-23,30-31H,6-12,17-20H2,1-5H3
InChIKeyDHNXPSKCCRQZHG-UHFFFAOYSA-N
XLogP8.74
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.81
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4-difluoro-6-triethoxysilylhexoxy)-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-2-one
CID 153305956
3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one
CID 166685960
1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate
CID 153454794
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one
CID 126606369
[3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
CID 153454786
7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 166685930
7-[8-[diethoxy(methyl)silyl]-3,3,4,4,5,5,6,6-octafluorooctoxy]-3-(3-methoxy-5-pentylfuran-2-yl)chromen-2-one
CID 153306011
[8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate
CID 155238766
[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate
CID 153303633
7-[8-[dimethoxy(methyl)silyl]octoxy]-3-(2-ethylphenyl)chromen-2-one
CID 153306007
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

Frequently Asked Questions

What is the IUPAC name of 7-[6-[diethoxy(methyl)silyl]-3,4-difluorohexoxy]-3-(2-ethyl-4-pentylphenyl)chromen-2-one?
The IUPAC name of 7-[6-[diethoxy(methyl)silyl]-3,4-difluorohexoxy]-3-(2-ethyl-4-pentylphenyl)chromen-2-one (CID 153305950) is 7-[6-[diethoxy(methyl)silyl]-3,4-difluorohexoxy]-3-(2-ethyl-4-pentylphenyl)chromen-2-one.
What is the SMILES notation for 7-[6-[diethoxy(methyl)silyl]-3,4-difluorohexoxy]-3-(2-ethyl-4-pentylphenyl)chromen-2-one?
The canonical SMILES for 7-[6-[diethoxy(methyl)silyl]-3,4-difluorohexoxy]-3-(2-ethyl-4-pentylphenyl)chromen-2-one is CCCCCc1ccc(-c2cc3ccc(OCCC(F)C(F)CC[Si](C)(OCC)OCC)cc3oc2=O)c(CC)c1.
What is the InChIKey of 7-[6-[diethoxy(methyl)silyl]-3,4-difluorohexoxy]-3-(2-ethyl-4-pentylphenyl)chromen-2-one?
The InChIKey is DHNXPSKCCRQZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F2O5Si/c1-6-10-11-12-24-13-16-28(25(7-2)21-24)29-22-26-14-15-27(23-32(26)40-33(29)36)37-19-17-30(34)31(35)18-20-41(5,38-8-3)39-9-4/h13-16,21-23,30-31H,6-12,17-20H2,1-5H3.
What are the key properties of 7-[6-[diethoxy(methyl)silyl]-3,4-difluorohexoxy]-3-(2-ethyl-4-pentylphenyl)chromen-2-one?
7-[6-[diethoxy(methyl)silyl]-3,4-difluorohexoxy]-3-(2-ethyl-4-pentylphenyl)chromen-2-one has a molecular weight of 588.81 g/mol, XLogP of 8.74, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[diethoxy(methyl)silyl]-3,4-difluorohexoxy]-3-(2-ethyl-4-pentylphenyl)chromen-2-one is sourced from PubChem (CID 153305950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).