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

C18H12Cl3FN2O3 — CID 2804997

IUPAC(2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C18H12Cl3FN2O3/c1-9-16(17(24-27-9)15-12(20)5-2-6-13(15)21)23-18(25)26-8-10-11(19)4-3-7-14(10)22/h2-7H,8H2,1H3,(H,23,25)
InChIKeyCDLLYPQXLGNEQR-UHFFFAOYSA-N
MW429.66 g/mol
LogP6.50
Rot. Bonds4

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

(2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 2804997) has the molecular formula C18H12Cl3FN2O3 and a molecular weight of 429.66 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID2804997
Molecular FormulaC18H12Cl3FN2O3
Molecular Weight429.66 g/mol
Exact Mass427.99
IUPAC Name(2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C18H12Cl3FN2O3/c1-9-16(17(24-27-9)15-12(20)5-2-6-13(15)21)23-18(25)26-8-10-11(19)4-3-7-14(10)22/h2-7H,8H2,1H3,(H,23,25)
InChIKeyCDLLYPQXLGNEQR-UHFFFAOYSA-N
XLogP6.50
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.66
LogP ≤ 56.50
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-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate (CID 2804997) is (2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate is Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is CDLLYPQXLGNEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3FN2O3/c1-9-16(17(24-27-9)15-12(20)5-2-6-13(15)21)23-18(25)26-8-10-11(19)4-3-7-14(10)22/h2-7H,8H2,1H3,(H,23,25).
What are the key properties of (2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
(2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 429.66 g/mol, XLogP of 6.50, 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-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 2804997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).