tert-butyl N-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]carbamate

C23H29ClFNO3 — CID 18434979

IUPACtert-butyl N-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]carbamate
SMILESCc1cccc(C)c1C(CNC(=O)OC(C)(C)C)COCc1c(F)cccc1Cl
InChIInChI=1S/C23H29ClFNO3/c1-15-8-6-9-16(2)21(15)17(12-26-22(27)29-23(3,4)5)13-28-14-18-19(24)10-7-11-20(18)25/h6-11,17H,12-14H2,1-5H3,(H,26,27)
InChIKeyGJADNUJMLNEEJK-UHFFFAOYSA-N
MW421.94 g/mol
LogP5.92
Rot. Bonds7

About tert-butyl N-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]carbamate

tert-butyl N-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]carbamate (PubChem CID 18434979) has the molecular formula C23H29ClFNO3 and a molecular weight of 421.94 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]carbamate
PubChem CID18434979
Molecular FormulaC23H29ClFNO3
Molecular Weight421.94 g/mol
Exact Mass421.18
IUPAC Nametert-butyl N-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]carbamate
SMILESCc1cccc(C)c1C(CNC(=O)OC(C)(C)C)COCc1c(F)cccc1Cl
InChIInChI=1S/C23H29ClFNO3/c1-15-8-6-9-16(2)21(15)17(12-26-22(27)29-23(3,4)5)13-28-14-18-19(24)10-7-11-20(18)25/h6-11,17H,12-14H2,1-5H3,(H,26,27)
InChIKeyGJADNUJMLNEEJK-UHFFFAOYSA-N
XLogP5.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.94
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chlorophenyl)methyl N-[(E)-1-phenylhept-2-enyl]carbamate
CID 5771793
2-(2-chlorophenyl)ethyl N-[2-(3-fluorophenyl)ethyl]carbamate
CID 6736788
N-[(2S,4R,6R)-2-(6-chloro-2-fluoro-3-methylphenyl)-6-propan-2-yloxan-4-yl]acetamide
CID 50953176
N-tert.-butoxycarbonyl-3-(2,6-difluorophenyl)methoxy-2-(2,6-dimethylphenyl)-propylamine
CID 11188926
3-[(2-Chloro-6-fluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propan-1-amine
CID 17936788
tert-butyl N-[2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]propyl]carbamate
CID 18434995
3-[(2-chloro-6-fluorophenyl)methoxy]-N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)propan-1-amine
CID 18435042
(3,4-dimethylphenyl)methyl N-[2-(4-fluorophenyl)ethyl]carbamate
CID 23366832
(4-chlorophenyl)methyl N-[2-(4-fluorophenyl)ethyl]carbamate
CID 23366848
[3-[(5-chloro-2-fluorophenyl)methoxy]-2-methylpropyl] N-(5-methylhexyl)carbamate
CID 67695341
methyl N-[4-[3-chloro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
CID 68416431
methyl N-[4-[3-chloro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamate
CID 68416433

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]carbamate (CID 18434979) is tert-butyl N-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]carbamate is Cc1cccc(C)c1C(CNC(=O)OC(C)(C)C)COCc1c(F)cccc1Cl.
What is the InChIKey of tert-butyl N-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]carbamate?
The InChIKey is GJADNUJMLNEEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFNO3/c1-15-8-6-9-16(2)21(15)17(12-26-22(27)29-23(3,4)5)13-28-14-18-19(24)10-7-11-20(18)25/h6-11,17H,12-14H2,1-5H3,(H,26,27).
What are the key properties of tert-butyl N-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]carbamate?
tert-butyl N-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]carbamate has a molecular weight of 421.94 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]carbamate is sourced from PubChem (CID 18434979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).