tert-butyl N-[3-[(4-fluoro-3-formyl-2-methylphenoxy)methyl]phenyl]carbamate

C20H22FNO4 — CID 165144990

IUPACtert-butyl N-[3-[(4-fluoro-3-formyl-2-methylphenoxy)methyl]phenyl]carbamate
SMILESCc1c(OCc2cccc(NC(=O)OC(C)(C)C)c2)ccc(F)c1C=O
InChIInChI=1S/C20H22FNO4/c1-13-16(11-23)17(21)8-9-18(13)25-12-14-6-5-7-15(10-14)22-19(24)26-20(2,3)4/h5-11H,12H2,1-4H3,(H,22,24)
InChIKeyQGNNMZJKPHDKLH-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.87
Rot. Bonds5

About tert-butyl N-[3-[(4-fluoro-3-formyl-2-methylphenoxy)methyl]phenyl]carbamate

tert-butyl N-[3-[(4-fluoro-3-formyl-2-methylphenoxy)methyl]phenyl]carbamate (PubChem CID 165144990) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-fluoro-3-formyl-2-methylphenoxy)methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-fluoro-3-formyl-2-methylphenoxy)methyl]phenyl]carbamate
PubChem CID165144990
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Nametert-butyl N-[3-[(4-fluoro-3-formyl-2-methylphenoxy)methyl]phenyl]carbamate
SMILESCc1c(OCc2cccc(NC(=O)OC(C)(C)C)c2)ccc(F)c1C=O
InChIInChI=1S/C20H22FNO4/c1-13-16(11-23)17(21)8-9-18(13)25-12-14-6-5-7-15(10-14)22-19(24)26-20(2,3)4/h5-11H,12H2,1-4H3,(H,22,24)
InChIKeyQGNNMZJKPHDKLH-UHFFFAOYSA-N
XLogP4.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[2-fluoro-3-formyl-4-(trihydroxymethoxy)phenoxy]methyl]phenyl]carbamate;methane
CID 171107648
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-[(4-chloro-2-fluoro-3-formylphenyl)methyl]phenyl]carbamate
CID 165384942
tert-butyl N-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]carbamate
CID 75393116
tert-butyl N-[3-[[3-(1,3-dioxol-2-yl)-2-fluoro-4-propan-2-ylphenoxy]methyl]phenyl]carbamate
CID 170555658
tert-butyl N-(3,6-difluoro-2-formylphenyl)carbamate
CID 118996744
tert-butyl N-[3-[[4-cyano-3-(1,3-dioxol-2-yl)-2-fluorophenoxy]methyl]phenyl]carbamate
CID 170555657
potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide
CID 171374143
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 N-[3-[[2-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-1-benzofuran-5-yl]oxymethyl]phenyl]carbamate
CID 54733738
tert-butyl N-[3-(3,3-dimethylbutyl)phenyl]carbamate
CID 139689119

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-fluoro-3-formyl-2-methylphenoxy)methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4-fluoro-3-formyl-2-methylphenoxy)methyl]phenyl]carbamate (CID 165144990) is tert-butyl N-[3-[(4-fluoro-3-formyl-2-methylphenoxy)methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-fluoro-3-formyl-2-methylphenoxy)methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4-fluoro-3-formyl-2-methylphenoxy)methyl]phenyl]carbamate is Cc1c(OCc2cccc(NC(=O)OC(C)(C)C)c2)ccc(F)c1C=O.
What is the InChIKey of tert-butyl N-[3-[(4-fluoro-3-formyl-2-methylphenoxy)methyl]phenyl]carbamate?
The InChIKey is QGNNMZJKPHDKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-13-16(11-23)17(21)8-9-18(13)25-12-14-6-5-7-15(10-14)22-19(24)26-20(2,3)4/h5-11H,12H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl N-[3-[(4-fluoro-3-formyl-2-methylphenoxy)methyl]phenyl]carbamate?
tert-butyl N-[3-[(4-fluoro-3-formyl-2-methylphenoxy)methyl]phenyl]carbamate has a molecular weight of 359.40 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-fluoro-3-formyl-2-methylphenoxy)methyl]phenyl]carbamate is sourced from PubChem (CID 165144990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).