tert-butyl N-[3-[[2-fluoro-3-formyl-4-(trihydroxymethoxy)phenoxy]methyl]phenyl]carbamate;methane

C21H26FNO8 — CID 171107648

IUPACtert-butyl N-[3-[[2-fluoro-3-formyl-4-(trihydroxymethoxy)phenoxy]methyl]phenyl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)Nc1cccc(COc2ccc(OC(O)(O)O)c(C=O)c2F)c1
InChIInChI=1S/C20H22FNO8.CH4/c1-19(2,3)30-18(24)22-13-6-4-5-12(9-13)11-28-16-8-7-15(29-20(25,26)27)14(10-23)17(16)21;/h4-10,25-27H,11H2,1-3H3,(H,22,24);1H4
InChIKeyWKULPPUKXVQRGO-UHFFFAOYSA-N
MW439.44 g/mol
LogP3.17
Rot. Bonds7

About tert-butyl N-[3-[[2-fluoro-3-formyl-4-(trihydroxymethoxy)phenoxy]methyl]phenyl]carbamate;methane

tert-butyl N-[3-[[2-fluoro-3-formyl-4-(trihydroxymethoxy)phenoxy]methyl]phenyl]carbamate;methane (PubChem CID 171107648) has the molecular formula C21H26FNO8 and a molecular weight of 439.44 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-fluoro-3-formyl-4-(trihydroxymethoxy)phenoxy]methyl]phenyl]carbamate;methane.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-fluoro-3-formyl-4-(trihydroxymethoxy)phenoxy]methyl]phenyl]carbamate;methane
PubChem CID171107648
Molecular FormulaC21H26FNO8
Molecular Weight439.44 g/mol
Exact Mass439.16
IUPAC Nametert-butyl N-[3-[[2-fluoro-3-formyl-4-(trihydroxymethoxy)phenoxy]methyl]phenyl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)Nc1cccc(COc2ccc(OC(O)(O)O)c(C=O)c2F)c1
InChIInChI=1S/C20H22FNO8.CH4/c1-19(2,3)30-18(24)22-13-6-4-5-12(9-13)11-28-16-8-7-15(29-20(25,26)27)14(10-23)17(16)21;/h4-10,25-27H,11H2,1-3H3,(H,22,24);1H4
InChIKeyWKULPPUKXVQRGO-UHFFFAOYSA-N
XLogP3.17
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(4-fluoro-3-formyl-2-methylphenoxy)methyl]phenyl]carbamate
CID 165144990
tert-butyl N-[3-[[3-(1,3-dioxol-2-yl)-2-fluoro-4-propan-2-ylphenoxy]methyl]phenyl]carbamate
CID 170555658
tert-butyl N-[3-[(4-chloro-2-fluoro-3-formylphenyl)methyl]phenyl]carbamate
CID 165384942
tert-butyl N-[3-[[4-cyano-3-(1,3-dioxol-2-yl)-2-fluorophenoxy]methyl]phenyl]carbamate
CID 170555657
tert-butyl N-[3-[(3-formyl-4-methylphenoxy)methyl]phenyl]carbamate
CID 165145128
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
tert-butyl N-[3-[[3-(1,3-dioxolan-2-yl)-2-fluoro-4-prop-1-en-2-ylphenoxy]methyl]phenyl]carbamate
CID 165145136
tert-butyl 2-[3-[(4-bromo-2-fluoro-3-formylphenoxy)methyl]phenyl]acetate
CID 167655423
tert-butyl N-[3-(2-oxobutyl)phenyl]carbamate
CID 158977134
potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide
CID 171374143
tert-butyl N-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]carbamate
CID 75393116
tert-butyl N-[3-(3,3-dimethylbutyl)phenyl]carbamate
CID 139689119

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-fluoro-3-formyl-4-(trihydroxymethoxy)phenoxy]methyl]phenyl]carbamate;methane?
The IUPAC name of tert-butyl N-[3-[[2-fluoro-3-formyl-4-(trihydroxymethoxy)phenoxy]methyl]phenyl]carbamate;methane (CID 171107648) is tert-butyl N-[3-[[2-fluoro-3-formyl-4-(trihydroxymethoxy)phenoxy]methyl]phenyl]carbamate;methane.
What is the SMILES notation for tert-butyl N-[3-[[2-fluoro-3-formyl-4-(trihydroxymethoxy)phenoxy]methyl]phenyl]carbamate;methane?
The canonical SMILES for tert-butyl N-[3-[[2-fluoro-3-formyl-4-(trihydroxymethoxy)phenoxy]methyl]phenyl]carbamate;methane is C.CC(C)(C)OC(=O)Nc1cccc(COc2ccc(OC(O)(O)O)c(C=O)c2F)c1.
What is the InChIKey of tert-butyl N-[3-[[2-fluoro-3-formyl-4-(trihydroxymethoxy)phenoxy]methyl]phenyl]carbamate;methane?
The InChIKey is WKULPPUKXVQRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO8.CH4/c1-19(2,3)30-18(24)22-13-6-4-5-12(9-13)11-28-16-8-7-15(29-20(25,26)27)14(10-23)17(16)21;/h4-10,25-27H,11H2,1-3H3,(H,22,24);1H4.
What are the key properties of tert-butyl N-[3-[[2-fluoro-3-formyl-4-(trihydroxymethoxy)phenoxy]methyl]phenyl]carbamate;methane?
tert-butyl N-[3-[[2-fluoro-3-formyl-4-(trihydroxymethoxy)phenoxy]methyl]phenyl]carbamate;methane has a molecular weight of 439.44 g/mol, XLogP of 3.17, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-fluoro-3-formyl-4-(trihydroxymethoxy)phenoxy]methyl]phenyl]carbamate;methane is sourced from PubChem (CID 171107648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).