2-trimethylsilylethyl 3-[[3-(4-carbamoylphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate

C29H29NO6Si — CID 42606495

IUPAC2-trimethylsilylethyl 3-[[3-(4-carbamoylphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate
SMILESC[Si](C)(C)CCOC(=O)c1cccc(COc2ccc3c(=O)c(-c4ccc(C(N)=O)cc4)coc3c2)c1
InChIInChI=1S/C29H29NO6Si/c1-37(2,3)14-13-34-29(33)22-6-4-5-19(15-22)17-35-23-11-12-24-26(16-23)36-18-25(27(24)31)20-7-9-21(10-8-20)28(30)32/h4-12,15-16,18H,13-14,17H2,1-3H3,(H2,30,32)
InChIKeyLNLIHPSCCYLOHF-UHFFFAOYSA-N
MW515.64 g/mol
LogP5.63
Rot. Bonds9

About 2-trimethylsilylethyl 3-[[3-(4-carbamoylphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate

2-trimethylsilylethyl 3-[[3-(4-carbamoylphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate (PubChem CID 42606495) has the molecular formula C29H29NO6Si and a molecular weight of 515.64 g/mol. Its IUPAC name is 2-trimethylsilylethyl 3-[[3-(4-carbamoylphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 3-[[3-(4-carbamoylphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate
PubChem CID42606495
Molecular FormulaC29H29NO6Si
Molecular Weight515.64 g/mol
Exact Mass515.18
IUPAC Name2-trimethylsilylethyl 3-[[3-(4-carbamoylphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate
SMILESC[Si](C)(C)CCOC(=O)c1cccc(COc2ccc3c(=O)c(-c4ccc(C(N)=O)cc4)coc3c2)c1
InChIInChI=1S/C29H29NO6Si/c1-37(2,3)14-13-34-29(33)22-6-4-5-19(15-22)17-35-23-11-12-24-26(16-23)36-18-25(27(24)31)20-7-9-21(10-8-20)28(30)32/h4-12,15-16,18H,13-14,17H2,1-3H3,(H2,30,32)
InChIKeyLNLIHPSCCYLOHF-UHFFFAOYSA-N
XLogP5.63
TPSA108.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[3-[4-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
CID 42606143
2-morpholin-4-ylethyl 3-[[3-[4-(methanesulfinamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
CID 141240182
ethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate
CID 67279205
methyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
CID 68739172
3-(4-hydroxyphenyl)-7-[[3-(5H-tetrazol-5-yl)phenyl]methoxy]chromen-4-one
CID 67279126
3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one
CID 2013461
3-(4-bromophenyl)-7-[(3,4-dichlorophenyl)methoxy]chromen-4-one
CID 4627849
propan-2-yl 3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 42606964
3-phenyl-7-(2-phenylethoxy)chromen-4-one
CID 23878926
N-[4-[7-[(3-cyanophenyl)methoxy]-4-oxochromen-3-yl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 141240184
7-[3-(dimethylamino)propoxy]-3-[4-[3-(dimethylamino)propoxy]phenyl]chromen-4-one
CID 71698611
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 3-[[3-(4-carbamoylphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate?
The IUPAC name of 2-trimethylsilylethyl 3-[[3-(4-carbamoylphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate (CID 42606495) is 2-trimethylsilylethyl 3-[[3-(4-carbamoylphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate.
What is the SMILES notation for 2-trimethylsilylethyl 3-[[3-(4-carbamoylphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate?
The canonical SMILES for 2-trimethylsilylethyl 3-[[3-(4-carbamoylphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate is C[Si](C)(C)CCOC(=O)c1cccc(COc2ccc3c(=O)c(-c4ccc(C(N)=O)cc4)coc3c2)c1.
What is the InChIKey of 2-trimethylsilylethyl 3-[[3-(4-carbamoylphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate?
The InChIKey is LNLIHPSCCYLOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6Si/c1-37(2,3)14-13-34-29(33)22-6-4-5-19(15-22)17-35-23-11-12-24-26(16-23)36-18-25(27(24)31)20-7-9-21(10-8-20)28(30)32/h4-12,15-16,18H,13-14,17H2,1-3H3,(H2,30,32).
What are the key properties of 2-trimethylsilylethyl 3-[[3-(4-carbamoylphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate?
2-trimethylsilylethyl 3-[[3-(4-carbamoylphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate has a molecular weight of 515.64 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 3-[[3-(4-carbamoylphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate is sourced from PubChem (CID 42606495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).