tert-butyl N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]carbamate

C21H22ClF2NO2 — CID 58952285

IUPACtert-butyl N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(C/C=C\c1ccc(Cl)cc1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H22ClF2NO2/c1-21(2,3)27-20(26)25(14-16-8-11-18(23)19(24)13-16)12-4-5-15-6-9-17(22)10-7-15/h4-11,13H,12,14H2,1-3H3/b5-4-
InChIKeyQEUOXENDIBPPKU-PLNGDYQASA-N
MW393.86 g/mol
LogP6.07
Rot. Bonds5

About tert-butyl N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]carbamate

tert-butyl N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]carbamate (PubChem CID 58952285) has the molecular formula C21H22ClF2NO2 and a molecular weight of 393.86 g/mol. Its IUPAC name is tert-butyl N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]carbamate
PubChem CID58952285
Molecular FormulaC21H22ClF2NO2
Molecular Weight393.86 g/mol
Exact Mass393.13
IUPAC Nametert-butyl N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(C/C=C\c1ccc(Cl)cc1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H22ClF2NO2/c1-21(2,3)27-20(26)25(14-16-8-11-18(23)19(24)13-16)12-4-5-15-6-9-17(22)10-7-15/h4-11,13H,12,14H2,1-3H3/b5-4-
InChIKeyQEUOXENDIBPPKU-PLNGDYQASA-N
XLogP6.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.86
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]carbamate (CID 58952285) is tert-butyl N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]carbamate is CC(C)(C)OC(=O)N(C/C=C\c1ccc(Cl)cc1)Cc1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]carbamate?
The InChIKey is QEUOXENDIBPPKU-PLNGDYQASA-N. The full InChI is InChI=1S/C21H22ClF2NO2/c1-21(2,3)27-20(26)25(14-16-8-11-18(23)19(24)13-16)12-4-5-15-6-9-17(22)10-7-15/h4-11,13H,12,14H2,1-3H3/b5-4-.
What are the key properties of tert-butyl N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]carbamate?
tert-butyl N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]carbamate has a molecular weight of 393.86 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-N-[(3,4-difluorophenyl)methyl]carbamate is sourced from PubChem (CID 58952285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).