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

C20H19Cl2N3O4 — CID 25204472

IUPAC(6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1ccc(OC(C)C)nc1
InChIInChI=1S/C20H19Cl2N3O4/c1-11(2)28-16-8-7-13(9-23-16)10-27-20(26)24-18-12(3)29-25-19(18)17-14(21)5-4-6-15(17)22/h4-9,11H,10H2,1-3H3,(H,24,26)
InChIKeyKHTOJAKOSMDONB-UHFFFAOYSA-N
MW436.30 g/mol
LogP5.89
Rot. Bonds6

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

(6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 25204472) has the molecular formula C20H19Cl2N3O4 and a molecular weight of 436.30 g/mol. Its IUPAC name is (6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name(6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID25204472
Molecular FormulaC20H19Cl2N3O4
Molecular Weight436.30 g/mol
Exact Mass435.08
IUPAC Name(6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1ccc(OC(C)C)nc1
InChIInChI=1S/C20H19Cl2N3O4/c1-11(2)28-16-8-7-13(9-23-16)10-27-20(26)24-18-12(3)29-25-19(18)17-14(21)5-4-6-15(17)22/h4-9,11H,10H2,1-3H3,(H,24,26)
InChIKeyKHTOJAKOSMDONB-UHFFFAOYSA-N
XLogP5.89
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.30
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of (6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate (CID 25204472) is (6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for (6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for (6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate is Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1ccc(OC(C)C)nc1.
What is the InChIKey of (6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is KHTOJAKOSMDONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O4/c1-11(2)28-16-8-7-13(9-23-16)10-27-20(26)24-18-12(3)29-25-19(18)17-14(21)5-4-6-15(17)22/h4-9,11H,10H2,1-3H3,(H,24,26).
What are the key properties of (6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
(6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 436.30 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-propan-2-yloxy-3-pyridinyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 25204472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).