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

C18H12Cl4N2O3 — CID 25204470

IUPAC(2,5-dichlorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H12Cl4N2O3/c1-9-16(17(24-27-9)15-13(21)3-2-4-14(15)22)23-18(25)26-8-10-7-11(19)5-6-12(10)20/h2-7H,8H2,1H3,(H,23,25)
InChIKeyLJIKVHFKPVRVLA-UHFFFAOYSA-N
MW446.12 g/mol
LogP7.01
Rot. Bonds4

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

(2,5-dichlorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 25204470) has the molecular formula C18H12Cl4N2O3 and a molecular weight of 446.12 g/mol. Its IUPAC name is (2,5-dichlorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name(2,5-dichlorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID25204470
Molecular FormulaC18H12Cl4N2O3
Molecular Weight446.12 g/mol
Exact Mass443.96
IUPAC Name(2,5-dichlorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H12Cl4N2O3/c1-9-16(17(24-27-9)15-13(21)3-2-4-14(15)22)23-18(25)26-8-10-7-11(19)5-6-12(10)20/h2-7H,8H2,1H3,(H,23,25)
InChIKeyLJIKVHFKPVRVLA-UHFFFAOYSA-N
XLogP7.01
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.12
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of (2,5-dichlorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate (CID 25204470) is (2,5-dichlorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for (2,5-dichlorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for (2,5-dichlorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate is Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1cc(Cl)ccc1Cl.
What is the InChIKey of (2,5-dichlorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is LJIKVHFKPVRVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl4N2O3/c1-9-16(17(24-27-9)15-13(21)3-2-4-14(15)22)23-18(25)26-8-10-7-11(19)5-6-12(10)20/h2-7H,8H2,1H3,(H,23,25).
What are the key properties of (2,5-dichlorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
(2,5-dichlorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 446.12 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 25204470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).