tert-butyl [(4-oxochromen-3-yl)-phenylmethyl] carbonate

C21H20O5 — CID 102204800

IUPACtert-butyl [(4-oxochromen-3-yl)-phenylmethyl] carbonate
SMILESCC(C)(C)OC(=O)OC(c1ccccc1)c1coc2ccccc2c1=O
InChIInChI=1S/C21H20O5/c1-21(2,3)26-20(23)25-19(14-9-5-4-6-10-14)16-13-24-17-12-8-7-11-15(17)18(16)22/h4-13,19H,1-3H3
InChIKeyZHSKVOZNJAKRME-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.83
Rot. Bonds3

About tert-butyl [(4-oxochromen-3-yl)-phenylmethyl] carbonate

tert-butyl [(4-oxochromen-3-yl)-phenylmethyl] carbonate (PubChem CID 102204800) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is tert-butyl [(4-oxochromen-3-yl)-phenylmethyl] carbonate.

Molecular Properties

Compound Nametert-butyl [(4-oxochromen-3-yl)-phenylmethyl] carbonate
PubChem CID102204800
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Nametert-butyl [(4-oxochromen-3-yl)-phenylmethyl] carbonate
SMILESCC(C)(C)OC(=O)OC(c1ccccc1)c1coc2ccccc2c1=O
InChIInChI=1S/C21H20O5/c1-21(2,3)26-20(23)25-19(14-9-5-4-6-10-14)16-13-24-17-12-8-7-11-15(17)18(16)22/h4-13,19H,1-3H3
InChIKeyZHSKVOZNJAKRME-UHFFFAOYSA-N
XLogP4.83
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-fluorophenyl)-2-(4-oxochromen-3-yl)acetate
CID 154714068
tert-butyl 2-benzhydryloxypropanoate
CID 19020212
2-N-tert-butyl-2-(4-oxochromen-3-yl)-1-N,1-N-diphenylethane-1,1,2-tricarboxamide
CID 139223501
2-(1-benzofuran-3-yl)-2-methylpropanoic acid
CID 84734012
3-benzhydryl-1-benzofuran
CID 53493031
tert-butyl [(1S)-1-phenylprop-2-enyl] carbonate
CID 25140708
tert-butyl (2,3,3-trifluoro-1-phenylprop-2-enyl) carbonate
CID 122223212
3-[hydroxy(pyridin-4-yl)methyl]chromen-4-one
CID 101244744
tert-butyl [(3-nitroanthracen-2-yl)-phenylmethyl] carbonate;tert-butyl [(2-nitrophenanthren-3-yl)-phenylmethyl] carbonate;tert-butyl [(3-nitrophenanthren-2-yl)-phenylmethyl] carbonate
CID 159120753
tert-butyl 2-amino-4-(1-benzofuran-3-yl)-4-oxobutanoate
CID 83224735
tert-butyl 2-(1-benzofuran-3-ylamino)-2-oxoacetate
CID 115141648
tert-butyl 3-(1-benzofuran-3-yl)-3-oxopropanoate
CID 22925275

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(4-oxochromen-3-yl)-phenylmethyl] carbonate?
The IUPAC name of tert-butyl [(4-oxochromen-3-yl)-phenylmethyl] carbonate (CID 102204800) is tert-butyl [(4-oxochromen-3-yl)-phenylmethyl] carbonate.
What is the SMILES notation for tert-butyl [(4-oxochromen-3-yl)-phenylmethyl] carbonate?
The canonical SMILES for tert-butyl [(4-oxochromen-3-yl)-phenylmethyl] carbonate is CC(C)(C)OC(=O)OC(c1ccccc1)c1coc2ccccc2c1=O.
What is the InChIKey of tert-butyl [(4-oxochromen-3-yl)-phenylmethyl] carbonate?
The InChIKey is ZHSKVOZNJAKRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-21(2,3)26-20(23)25-19(14-9-5-4-6-10-14)16-13-24-17-12-8-7-11-15(17)18(16)22/h4-13,19H,1-3H3.
What are the key properties of tert-butyl [(4-oxochromen-3-yl)-phenylmethyl] carbonate?
tert-butyl [(4-oxochromen-3-yl)-phenylmethyl] carbonate has a molecular weight of 352.39 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(4-oxochromen-3-yl)-phenylmethyl] carbonate is sourced from PubChem (CID 102204800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).