tert-butyl N-[3-[[3-(1,3-dioxolan-2-yl)-2-fluoro-4-prop-1-en-2-ylphenoxy]methyl]phenyl]carbamate

C24H28FNO5 — CID 165145136

IUPACtert-butyl N-[3-[[3-(1,3-dioxolan-2-yl)-2-fluoro-4-prop-1-en-2-ylphenoxy]methyl]phenyl]carbamate
SMILESC=C(C)c1ccc(OCc2cccc(NC(=O)OC(C)(C)C)c2)c(F)c1C1OCCO1
InChIInChI=1S/C24H28FNO5/c1-15(2)18-9-10-19(21(25)20(18)22-28-11-12-29-22)30-14-16-7-6-8-17(13-16)26-23(27)31-24(3,4)5/h6-10,13,22H,1,11-12,14H2,2-5H3,(H,26,27)
InChIKeyQZELZQHEYGAQQK-UHFFFAOYSA-N
MW429.49 g/mol
LogP5.83
Rot. Bonds6

About tert-butyl N-[3-[[3-(1,3-dioxolan-2-yl)-2-fluoro-4-prop-1-en-2-ylphenoxy]methyl]phenyl]carbamate

tert-butyl N-[3-[[3-(1,3-dioxolan-2-yl)-2-fluoro-4-prop-1-en-2-ylphenoxy]methyl]phenyl]carbamate (PubChem CID 165145136) has the molecular formula C24H28FNO5 and a molecular weight of 429.49 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-(1,3-dioxolan-2-yl)-2-fluoro-4-prop-1-en-2-ylphenoxy]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-(1,3-dioxolan-2-yl)-2-fluoro-4-prop-1-en-2-ylphenoxy]methyl]phenyl]carbamate
PubChem CID165145136
Molecular FormulaC24H28FNO5
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Nametert-butyl N-[3-[[3-(1,3-dioxolan-2-yl)-2-fluoro-4-prop-1-en-2-ylphenoxy]methyl]phenyl]carbamate
SMILESC=C(C)c1ccc(OCc2cccc(NC(=O)OC(C)(C)C)c2)c(F)c1C1OCCO1
InChIInChI=1S/C24H28FNO5/c1-15(2)18-9-10-19(21(25)20(18)22-28-11-12-29-22)30-14-16-7-6-8-17(13-16)26-23(27)31-24(3,4)5/h6-10,13,22H,1,11-12,14H2,2-5H3,(H,26,27)
InChIKeyQZELZQHEYGAQQK-UHFFFAOYSA-N
XLogP5.83
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.49
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-[[3-(1,3-dioxolan-2-yl)-2-fluoro-4-prop-1-en-2-ylphenoxy]methyl]phenyl]carbamate with MolForge

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Related Compounds

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-cyano-3-(1,3-dioxol-2-yl)-2-fluorophenoxy]methyl]phenyl]carbamate
CID 170555657
tert-butyl N-[3-[[2-fluoro-3-formyl-4-(trihydroxymethoxy)phenoxy]methyl]phenyl]carbamate;methane
CID 171107648
tert-butyl N-[3-[(4-fluoro-3-formyl-2-methylphenoxy)methyl]phenyl]carbamate
CID 165144990
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide
CID 171374143
tert-butyl N-[3-[2-[(2R)-oxiran-2-yl]ethyl]phenyl]carbamate
CID 91307335
tert-butyl N-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]carbamate
CID 75393116
tert-butyl N-[3-[2-[(2R)-4-hydroxy-5-oxooxolan-2-yl]ethyl]phenyl]carbamate
CID 67820573
tert-butyl N-[3-(3,3-dimethylbutyl)phenyl]carbamate
CID 139689119
tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate
CID 117373443
tert-butyl N-[3-(2-morpholin-4-ylethyl)phenyl]carbamate
CID 59777100

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-(1,3-dioxolan-2-yl)-2-fluoro-4-prop-1-en-2-ylphenoxy]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-(1,3-dioxolan-2-yl)-2-fluoro-4-prop-1-en-2-ylphenoxy]methyl]phenyl]carbamate (CID 165145136) is tert-butyl N-[3-[[3-(1,3-dioxolan-2-yl)-2-fluoro-4-prop-1-en-2-ylphenoxy]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-(1,3-dioxolan-2-yl)-2-fluoro-4-prop-1-en-2-ylphenoxy]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-(1,3-dioxolan-2-yl)-2-fluoro-4-prop-1-en-2-ylphenoxy]methyl]phenyl]carbamate is C=C(C)c1ccc(OCc2cccc(NC(=O)OC(C)(C)C)c2)c(F)c1C1OCCO1.
What is the InChIKey of tert-butyl N-[3-[[3-(1,3-dioxolan-2-yl)-2-fluoro-4-prop-1-en-2-ylphenoxy]methyl]phenyl]carbamate?
The InChIKey is QZELZQHEYGAQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO5/c1-15(2)18-9-10-19(21(25)20(18)22-28-11-12-29-22)30-14-16-7-6-8-17(13-16)26-23(27)31-24(3,4)5/h6-10,13,22H,1,11-12,14H2,2-5H3,(H,26,27).
What are the key properties of tert-butyl N-[3-[[3-(1,3-dioxolan-2-yl)-2-fluoro-4-prop-1-en-2-ylphenoxy]methyl]phenyl]carbamate?
tert-butyl N-[3-[[3-(1,3-dioxolan-2-yl)-2-fluoro-4-prop-1-en-2-ylphenoxy]methyl]phenyl]carbamate has a molecular weight of 429.49 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-(1,3-dioxolan-2-yl)-2-fluoro-4-prop-1-en-2-ylphenoxy]methyl]phenyl]carbamate is sourced from PubChem (CID 165145136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).