(6-formyl-7-hydroxy-1-benzofuran-4-yl) N-benzyl-N-tert-butylcarbamate

C21H21NO5 — CID 175256514

IUPAC(6-formyl-7-hydroxy-1-benzofuran-4-yl) N-benzyl-N-tert-butylcarbamate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)Oc1cc(C=O)c(O)c2occc12
InChIInChI=1S/C21H21NO5/c1-21(2,3)22(12-14-7-5-4-6-8-14)20(25)27-17-11-15(13-23)18(24)19-16(17)9-10-26-19/h4-11,13,24H,12H2,1-3H3
InChIKeyFNWHSKIUFWCGKL-UHFFFAOYSA-N
MW367.40 g/mol
LogP4.75
Rot. Bonds4

About (6-formyl-7-hydroxy-1-benzofuran-4-yl) N-benzyl-N-tert-butylcarbamate

(6-formyl-7-hydroxy-1-benzofuran-4-yl) N-benzyl-N-tert-butylcarbamate (PubChem CID 175256514) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (6-formyl-7-hydroxy-1-benzofuran-4-yl) N-benzyl-N-tert-butylcarbamate.

Molecular Properties

Compound Name(6-formyl-7-hydroxy-1-benzofuran-4-yl) N-benzyl-N-tert-butylcarbamate
PubChem CID175256514
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name(6-formyl-7-hydroxy-1-benzofuran-4-yl) N-benzyl-N-tert-butylcarbamate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)Oc1cc(C=O)c(O)c2occc12
InChIInChI=1S/C21H21NO5/c1-21(2,3)22(12-14-7-5-4-6-8-14)20(25)27-17-11-15(13-23)18(24)19-16(17)9-10-26-19/h4-11,13,24H,12H2,1-3H3
InChIKeyFNWHSKIUFWCGKL-UHFFFAOYSA-N
XLogP4.75
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzofuran-7-yl N-benzyl-N-tert-butylcarbamate
CID 175480089
methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate
CID 142744297
N-benzyl-N-tert-butyl-2,2,2-trichloroacetamide
CID 15830435
N-benzyl-N-tert-butyl-4-oxochromene-3-carboxamide
CID 42778105
N-benzyl-N-tert-butyl-2-phenoxyacetamide
CID 2927672
N-benzyl-N-tert-butyl-2-(cyclopropylamino)acetamide
CID 54773142
tert-butyl-[[3-(hydroxycarbamoyl)phenyl]methyl]carbamic acid
CID 126574790
N-benzyl-N-tert-butyl-2-chloropropanamide
CID 131021272
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
N-benzyl-N-tert-butylnaphthalene-1-carboxamide
CID 10914114
N-benzyl-N-tert-butyl-2-(2,4-dimethylphenoxy)acetamide
CID 891434

Frequently Asked Questions

What is the IUPAC name of (6-formyl-7-hydroxy-1-benzofuran-4-yl) N-benzyl-N-tert-butylcarbamate?
The IUPAC name of (6-formyl-7-hydroxy-1-benzofuran-4-yl) N-benzyl-N-tert-butylcarbamate (CID 175256514) is (6-formyl-7-hydroxy-1-benzofuran-4-yl) N-benzyl-N-tert-butylcarbamate.
What is the SMILES notation for (6-formyl-7-hydroxy-1-benzofuran-4-yl) N-benzyl-N-tert-butylcarbamate?
The canonical SMILES for (6-formyl-7-hydroxy-1-benzofuran-4-yl) N-benzyl-N-tert-butylcarbamate is CC(C)(C)N(Cc1ccccc1)C(=O)Oc1cc(C=O)c(O)c2occc12.
What is the InChIKey of (6-formyl-7-hydroxy-1-benzofuran-4-yl) N-benzyl-N-tert-butylcarbamate?
The InChIKey is FNWHSKIUFWCGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-21(2,3)22(12-14-7-5-4-6-8-14)20(25)27-17-11-15(13-23)18(24)19-16(17)9-10-26-19/h4-11,13,24H,12H2,1-3H3.
What are the key properties of (6-formyl-7-hydroxy-1-benzofuran-4-yl) N-benzyl-N-tert-butylcarbamate?
(6-formyl-7-hydroxy-1-benzofuran-4-yl) N-benzyl-N-tert-butylcarbamate has a molecular weight of 367.40 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-formyl-7-hydroxy-1-benzofuran-4-yl) N-benzyl-N-tert-butylcarbamate is sourced from PubChem (CID 175256514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).