(2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]carbamate

C20H18ClFN2O3 — CID 25204604

IUPAC(2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1cccc(C)c1-c1noc(C)c1NC(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C20H18ClFN2O3/c1-11-6-4-7-12(2)17(11)19-18(13(3)27-24-19)23-20(25)26-10-14-15(21)8-5-9-16(14)22/h4-9H,10H2,1-3H3,(H,23,25)
InChIKeyOHNPMEHVPMTGTH-UHFFFAOYSA-N
MW388.83 g/mol
LogP5.81
Rot. Bonds4

About (2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]carbamate

(2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 25204604) has the molecular formula C20H18ClFN2O3 and a molecular weight of 388.83 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID25204604
Molecular FormulaC20H18ClFN2O3
Molecular Weight388.83 g/mol
Exact Mass388.10
IUPAC Name(2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1cccc(C)c1-c1noc(C)c1NC(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C20H18ClFN2O3/c1-11-6-4-7-12(2)17(11)19-18(13(3)27-24-19)23-20(25)26-10-14-15(21)8-5-9-16(14)22/h4-9H,10H2,1-3H3,(H,23,25)
InChIKeyOHNPMEHVPMTGTH-UHFFFAOYSA-N
XLogP5.81
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.83
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]carbamate (CID 25204604) is (2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]carbamate is Cc1cccc(C)c1-c1noc(C)c1NC(=O)OCc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is OHNPMEHVPMTGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O3/c1-11-6-4-7-12(2)17(11)19-18(13(3)27-24-19)23-20(25)26-10-14-15(21)8-5-9-16(14)22/h4-9H,10H2,1-3H3,(H,23,25).
What are the key properties of (2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
(2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 388.83 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 25204604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).