tert-butyl N-[1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

C23H26ClF2NO3 — CID 57467212

IUPACtert-butyl N-[1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2ccc(OC(F)F)cc2C1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H26ClF2NO3/c1-23(2,3)30-22(28)27-20-11-7-15-6-10-17(29-21(25)26)13-18(15)19(20)12-14-4-8-16(24)9-5-14/h4-6,8-10,13,19-21H,7,11-12H2,1-3H3,(H,27,28)
InChIKeyXQDWXUDIDYCQIB-UHFFFAOYSA-N
MW437.91 g/mol
LogP6.11
Rot. Bonds5

About tert-butyl N-[1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

tert-butyl N-[1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 57467212) has the molecular formula C23H26ClF2NO3 and a molecular weight of 437.91 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
PubChem CID57467212
Molecular FormulaC23H26ClF2NO3
Molecular Weight437.91 g/mol
Exact Mass437.16
IUPAC Nametert-butyl N-[1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2ccc(OC(F)F)cc2C1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H26ClF2NO3/c1-23(2,3)30-22(28)27-20-11-7-15-6-10-17(29-21(25)26)13-18(15)19(20)12-14-4-8-16(24)9-5-14/h4-6,8-10,13,19-21H,7,11-12H2,1-3H3,(H,27,28)
InChIKeyXQDWXUDIDYCQIB-UHFFFAOYSA-N
XLogP6.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.91
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 57467212) is tert-butyl N-[1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CC(C)(C)OC(=O)NC1CCc2ccc(OC(F)F)cc2C1Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The InChIKey is XQDWXUDIDYCQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2NO3/c1-23(2,3)30-22(28)27-20-11-7-15-6-10-17(29-21(25)26)13-18(15)19(20)12-14-4-8-16(24)9-5-14/h4-6,8-10,13,19-21H,7,11-12H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl N-[1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
tert-butyl N-[1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 437.91 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-chlorophenyl)methyl]-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 57467212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).