4-[[tert-butyl(dimethyl)silyl]oxymethyl]furan-2-carboxylic acid;4-(9H-fluoren-2-yloxymethyl)furan-2-carboxylic acid

C31H34O8Si — CID 160528963

IUPAC4-[[tert-butyl(dimethyl)silyl]oxymethyl]furan-2-carboxylic acid;4-(9H-fluoren-2-yloxymethyl)furan-2-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCc1coc(C(=O)O)c1.O=C(O)c1cc(COc2ccc3c(c2)Cc2ccccc2-3)co1
InChIInChI=1S/C19H14O4.C12H20O4Si/c20-19(21)18-7-12(11-23-18)10-22-15-5-6-17-14(9-15)8-13-3-1-2-4-16(13)17;1-12(2,3)17(4,5)16-8-9-6-10(11(13)14)15-7-9/h1-7,9,11H,8,10H2,(H,20,21);6-7H,8H2,1-5H3,(H,13,14)
InChIKeyQVGWTVNFEZYVEV-UHFFFAOYSA-N
MW562.69 g/mol
LogP7.63
Rot. Bonds8

About 4-[[tert-butyl(dimethyl)silyl]oxymethyl]furan-2-carboxylic acid;4-(9H-fluoren-2-yloxymethyl)furan-2-carboxylic acid

4-[[tert-butyl(dimethyl)silyl]oxymethyl]furan-2-carboxylic acid;4-(9H-fluoren-2-yloxymethyl)furan-2-carboxylic acid (PubChem CID 160528963) has the molecular formula C31H34O8Si and a molecular weight of 562.69 g/mol. Its IUPAC name is 4-[[tert-butyl(dimethyl)silyl]oxymethyl]furan-2-carboxylic acid;4-(9H-fluoren-2-yloxymethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name4-[[tert-butyl(dimethyl)silyl]oxymethyl]furan-2-carboxylic acid;4-(9H-fluoren-2-yloxymethyl)furan-2-carboxylic acid
PubChem CID160528963
Molecular FormulaC31H34O8Si
Molecular Weight562.69 g/mol
Exact Mass562.20
IUPAC Name4-[[tert-butyl(dimethyl)silyl]oxymethyl]furan-2-carboxylic acid;4-(9H-fluoren-2-yloxymethyl)furan-2-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCc1coc(C(=O)O)c1.O=C(O)c1cc(COc2ccc3c(c2)Cc2ccccc2-3)co1
InChIInChI=1S/C19H14O4.C12H20O4Si/c20-19(21)18-7-12(11-23-18)10-22-15-5-6-17-14(9-15)8-13-3-1-2-4-16(13)17;1-12(2,3)17(4,5)16-8-9-6-10(11(13)14)15-7-9/h1-7,9,11H,8,10H2,(H,20,21);6-7H,8H2,1-5H3,(H,13,14)
InChIKeyQVGWTVNFEZYVEV-UHFFFAOYSA-N
XLogP7.63
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[4-[2-(9H-fluoren-2-yl)ethynyl]phenoxy]-dimethylsilane
CID 101439155
3-[[7-[(3-aminophenyl)methoxy]-9H-fluoren-2-yl]oxymethyl]aniline
CID 89312244
acetic acid;[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] acetate
CID 90798603
2-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]isoindole-1,3-dione
CID 101060892
(2E)-2-(4-phenylmethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)acetic acid
CID 68770096
7-decoxy-9H-fluorene-2-carboxylic acid
CID 22153912
(2S,3R)-2-tert-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]pyrrolidine-1-carboxylic acid
CID 90345364
4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]-2-(2-methylphenyl)benzoic acid
CID 22014377
tert-butyl-dimethyl-(4-phenylmethoxyphenoxy)silane
CID 532661
9H-fluoren-3-yl trifluoromethanesulfonate
CID 155935169
4-(2-phenylmethoxyphenyl)furan-2-carboxylic acid
CID 23062503
3-(9H-fluoren-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15580563

Frequently Asked Questions

What is the IUPAC name of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]furan-2-carboxylic acid;4-(9H-fluoren-2-yloxymethyl)furan-2-carboxylic acid?
The IUPAC name of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]furan-2-carboxylic acid;4-(9H-fluoren-2-yloxymethyl)furan-2-carboxylic acid (CID 160528963) is 4-[[tert-butyl(dimethyl)silyl]oxymethyl]furan-2-carboxylic acid;4-(9H-fluoren-2-yloxymethyl)furan-2-carboxylic acid.
What is the SMILES notation for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]furan-2-carboxylic acid;4-(9H-fluoren-2-yloxymethyl)furan-2-carboxylic acid?
The canonical SMILES for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]furan-2-carboxylic acid;4-(9H-fluoren-2-yloxymethyl)furan-2-carboxylic acid is CC(C)(C)[Si](C)(C)OCc1coc(C(=O)O)c1.O=C(O)c1cc(COc2ccc3c(c2)Cc2ccccc2-3)co1.
What is the InChIKey of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]furan-2-carboxylic acid;4-(9H-fluoren-2-yloxymethyl)furan-2-carboxylic acid?
The InChIKey is QVGWTVNFEZYVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O4.C12H20O4Si/c20-19(21)18-7-12(11-23-18)10-22-15-5-6-17-14(9-15)8-13-3-1-2-4-16(13)17;1-12(2,3)17(4,5)16-8-9-6-10(11(13)14)15-7-9/h1-7,9,11H,8,10H2,(H,20,21);6-7H,8H2,1-5H3,(H,13,14).
What are the key properties of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]furan-2-carboxylic acid;4-(9H-fluoren-2-yloxymethyl)furan-2-carboxylic acid?
4-[[tert-butyl(dimethyl)silyl]oxymethyl]furan-2-carboxylic acid;4-(9H-fluoren-2-yloxymethyl)furan-2-carboxylic acid has a molecular weight of 562.69 g/mol, XLogP of 7.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]furan-2-carboxylic acid;4-(9H-fluoren-2-yloxymethyl)furan-2-carboxylic acid is sourced from PubChem (CID 160528963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).