7-(3,4-difluoro-6-triethoxysilylhexoxy)-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-2-one

C33H43F5O7Si — CID 153305956

IUPAC7-(3,4-difluoro-6-triethoxysilylhexoxy)-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-2-one
SMILESCCCCCc1ccc(-c2cc3ccc(OCCC(F)C(F)CC[Si](OCC)(OCC)OCC)cc3oc2=O)c(OC(F)(F)F)c1
InChIInChI=1S/C33H43F5O7Si/c1-5-9-10-11-23-12-15-26(31(20-23)45-33(36,37)38)27-21-24-13-14-25(22-30(24)44-32(27)39)40-18-16-28(34)29(35)17-19-46(41-6-2,42-7-3)43-8-4/h12-15,20-22,28-29H,5-11,16-19H2,1-4H3
InChIKeyRDNCUDCPSOORGF-UHFFFAOYSA-N
MW674.78 g/mol
LogP8.97
Rot. Bonds20

About 7-(3,4-difluoro-6-triethoxysilylhexoxy)-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-2-one

7-(3,4-difluoro-6-triethoxysilylhexoxy)-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-2-one (PubChem CID 153305956) has the molecular formula C33H43F5O7Si and a molecular weight of 674.78 g/mol. Its IUPAC name is 7-(3,4-difluoro-6-triethoxysilylhexoxy)-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-2-one.

Molecular Properties

Compound Name7-(3,4-difluoro-6-triethoxysilylhexoxy)-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-2-one
PubChem CID153305956
Molecular FormulaC33H43F5O7Si
Molecular Weight674.78 g/mol
Exact Mass674.27
IUPAC Name7-(3,4-difluoro-6-triethoxysilylhexoxy)-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-2-one
SMILESCCCCCc1ccc(-c2cc3ccc(OCCC(F)C(F)CC[Si](OCC)(OCC)OCC)cc3oc2=O)c(OC(F)(F)F)c1
InChIInChI=1S/C33H43F5O7Si/c1-5-9-10-11-23-12-15-26(31(20-23)45-33(36,37)38)27-21-24-13-14-25(22-30(24)44-32(27)39)40-18-16-28(34)29(35)17-19-46(41-6-2,42-7-3)43-8-4/h12-15,20-22,28-29H,5-11,16-19H2,1-4H3
InChIKeyRDNCUDCPSOORGF-UHFFFAOYSA-N
XLogP8.97
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.78
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 7-(3,4-difluoro-6-triethoxysilylhexoxy)-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[6-[diethoxy(methyl)silyl]-3,4-difluorohexoxy]-3-(2-ethyl-4-pentylphenyl)chromen-2-one
CID 153305950
7-(6-triethoxysilylhexoxy)-3-[2-(trifluoromethoxy)phenyl]chromen-2-one
CID 153305937
[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] prop-2-enoate
CID 153306097
[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] 2-methylprop-2-enoate
CID 153306075
6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran
CID 146391174
[3-[1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxy]propan-2-yloxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 153454769
7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 166685930
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylpropanoate
CID 155266320
[4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155262727
[4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]butyl] 2-methylpropanoate
CID 148851857
[4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 155262726
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146390677

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-difluoro-6-triethoxysilylhexoxy)-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-2-one?
The IUPAC name of 7-(3,4-difluoro-6-triethoxysilylhexoxy)-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-2-one (CID 153305956) is 7-(3,4-difluoro-6-triethoxysilylhexoxy)-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-2-one.
What is the SMILES notation for 7-(3,4-difluoro-6-triethoxysilylhexoxy)-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-2-one?
The canonical SMILES for 7-(3,4-difluoro-6-triethoxysilylhexoxy)-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-2-one is CCCCCc1ccc(-c2cc3ccc(OCCC(F)C(F)CC[Si](OCC)(OCC)OCC)cc3oc2=O)c(OC(F)(F)F)c1.
What is the InChIKey of 7-(3,4-difluoro-6-triethoxysilylhexoxy)-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-2-one?
The InChIKey is RDNCUDCPSOORGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F5O7Si/c1-5-9-10-11-23-12-15-26(31(20-23)45-33(36,37)38)27-21-24-13-14-25(22-30(24)44-32(27)39)40-18-16-28(34)29(35)17-19-46(41-6-2,42-7-3)43-8-4/h12-15,20-22,28-29H,5-11,16-19H2,1-4H3.
What are the key properties of 7-(3,4-difluoro-6-triethoxysilylhexoxy)-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-2-one?
7-(3,4-difluoro-6-triethoxysilylhexoxy)-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-2-one has a molecular weight of 674.78 g/mol, XLogP of 8.97, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-difluoro-6-triethoxysilylhexoxy)-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-2-one is sourced from PubChem (CID 153305956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).