tert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate

C24H29FN2O4 — CID 158669826

IUPACtert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate
SMILESCc1ccc(N(C)C(=O)c2ccc(OCC(=CF)CNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C24H29FN2O4/c1-17-6-10-20(11-7-17)27(5)22(28)19-8-12-21(13-9-19)30-16-18(14-25)15-26-23(29)31-24(2,3)4/h6-14H,15-16H2,1-5H3,(H,26,29)
InChIKeyFHQPYRAJWOEIOJ-UHFFFAOYSA-N
MW428.50 g/mol
LogP5.03
Rot. Bonds7

About tert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate

tert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate (PubChem CID 158669826) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is tert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate
PubChem CID158669826
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Nametert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate
SMILESCc1ccc(N(C)C(=O)c2ccc(OCC(=CF)CNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C24H29FN2O4/c1-17-6-10-20(11-7-17)27(5)22(28)19-8-12-21(13-9-19)30-16-18(14-25)15-26-23(29)31-24(2,3)4/h6-14H,15-16H2,1-5H3,(H,26,29)
InChIKeyFHQPYRAJWOEIOJ-UHFFFAOYSA-N
XLogP5.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(Z)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 146417752
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 153384791
tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
CID 160720200
tert-butyl N-[2-[[4-(dimethylsulfamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
CID 123407065
tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
CID 175001507
tert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
CID 159996845
tert-butyl N-[(E)-2-[(2-chloroquinazolin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 146492877
tert-butyl N-[(E)-3-fluoro-2-[[4-(4-morpholin-4-ylpyrimidin-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
CID 146512261
tert-butyl N-[(E)-3-fluoro-2-[(2-oxoindol-5-yl)oxymethyl]prop-2-enyl]carbamate
CID 175398823
tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 162496719
tert-butyl N-[(E)-2-[[4-[3-(2,2-dimethylpropanoylamino)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
CID 146512462
tert-butyl N-[(E)-3-fluoro-2-[(2-pyridin-4-ylquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate (CID 158669826) is tert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate is Cc1ccc(N(C)C(=O)c2ccc(OCC(=CF)CNC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate?
The InChIKey is FHQPYRAJWOEIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-17-6-10-20(11-7-17)27(5)22(28)19-8-12-21(13-9-19)30-16-18(14-25)15-26-23(29)31-24(2,3)4/h6-14H,15-16H2,1-5H3,(H,26,29).
What are the key properties of tert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate?
tert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate has a molecular weight of 428.50 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate is sourced from PubChem (CID 158669826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).