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

C18H12Cl2F2N2O3 — CID 25204533

IUPAC(2-chloro-6-fluorophenyl)methyl N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1onc(-c2c(F)cccc2Cl)c1NC(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C18H12Cl2F2N2O3/c1-9-16(17(24-27-9)15-12(20)5-3-7-14(15)22)23-18(25)26-8-10-11(19)4-2-6-13(10)21/h2-7H,8H2,1H3,(H,23,25)
InChIKeyXNCIYKIAVOBLBC-UHFFFAOYSA-N
MW413.21 g/mol
LogP5.98
Rot. Bonds4

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

(2-chloro-6-fluorophenyl)methyl N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 25204533) has the molecular formula C18H12Cl2F2N2O3 and a molecular weight of 413.21 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID25204533
Molecular FormulaC18H12Cl2F2N2O3
Molecular Weight413.21 g/mol
Exact Mass412.02
IUPAC Name(2-chloro-6-fluorophenyl)methyl N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1onc(-c2c(F)cccc2Cl)c1NC(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C18H12Cl2F2N2O3/c1-9-16(17(24-27-9)15-12(20)5-3-7-14(15)22)23-18(25)26-8-10-11(19)4-2-6-13(10)21/h2-7H,8H2,1H3,(H,23,25)
InChIKeyXNCIYKIAVOBLBC-UHFFFAOYSA-N
XLogP5.98
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.21
LogP ≤ 55.98
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-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate (CID 25204533) is (2-chloro-6-fluorophenyl)methyl N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate is Cc1onc(-c2c(F)cccc2Cl)c1NC(=O)OCc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is XNCIYKIAVOBLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F2N2O3/c1-9-16(17(24-27-9)15-12(20)5-3-7-14(15)22)23-18(25)26-8-10-11(19)4-2-6-13(10)21/h2-7H,8H2,1H3,(H,23,25).
What are the key properties of (2-chloro-6-fluorophenyl)methyl N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
(2-chloro-6-fluorophenyl)methyl N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 413.21 g/mol, XLogP of 5.98, 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-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 25204533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).