2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-chloro-6-methyl-1,3-benzoxazole;2-tert-butyl-4,6-dichloro-1,3-benzoxazole

C34H38Cl3N3O3 — CID 160623266

IUPAC2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-chloro-6-methyl-1,3-benzoxazole;2-tert-butyl-4,6-dichloro-1,3-benzoxazole
SMILESCC(C)(C)c1nc2c(Cl)cc(Cl)cc2o1.CC(C)(C)c1nc2ccccc2o1.Cc1cc2oc(C(C)(C)C)nc2cc1Cl
InChIInChI=1S/C12H14ClNO.C11H11Cl2NO.C11H13NO/c1-7-5-10-9(6-8(7)13)14-11(15-10)12(2,3)4;1-11(2,3)10-14-9-7(13)4-6(12)5-8(9)15-10;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h5-6H,1-4H3;4-5H,1-3H3;4-7H,1-3H3
InChIKeyRGYYEZYCTJISES-UHFFFAOYSA-N
MW643.06 g/mol
LogP11.64
Rot. Bonds

About 2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-chloro-6-methyl-1,3-benzoxazole;2-tert-butyl-4,6-dichloro-1,3-benzoxazole

2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-chloro-6-methyl-1,3-benzoxazole;2-tert-butyl-4,6-dichloro-1,3-benzoxazole (PubChem CID 160623266) has the molecular formula C34H38Cl3N3O3 and a molecular weight of 643.06 g/mol. Its IUPAC name is 2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-chloro-6-methyl-1,3-benzoxazole;2-tert-butyl-4,6-dichloro-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-chloro-6-methyl-1,3-benzoxazole;2-tert-butyl-4,6-dichloro-1,3-benzoxazole
PubChem CID160623266
Molecular FormulaC34H38Cl3N3O3
Molecular Weight643.06 g/mol
Exact Mass641.20
IUPAC Name2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-chloro-6-methyl-1,3-benzoxazole;2-tert-butyl-4,6-dichloro-1,3-benzoxazole
SMILESCC(C)(C)c1nc2c(Cl)cc(Cl)cc2o1.CC(C)(C)c1nc2ccccc2o1.Cc1cc2oc(C(C)(C)C)nc2cc1Cl
InChIInChI=1S/C12H14ClNO.C11H11Cl2NO.C11H13NO/c1-7-5-10-9(6-8(7)13)14-11(15-10)12(2,3)4;1-11(2,3)10-14-9-7(13)4-6(12)5-8(9)15-10;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h5-6H,1-4H3;4-5H,1-3H3;4-7H,1-3H3
InChIKeyRGYYEZYCTJISES-UHFFFAOYSA-N
XLogP11.64
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.06
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-chloro-6-methyl-1,3-benzoxazole;2-tert-butyl-4,6-dichloro-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-chloro-6-methyl-1,3-benzoxazole;2-tert-butyl-4,6-dichloro-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-chloro-6-methyl-1,3-benzoxazole;2-tert-butyl-4,6-dichloro-1,3-benzoxazole (CID 160623266) is 2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-chloro-6-methyl-1,3-benzoxazole;2-tert-butyl-4,6-dichloro-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-chloro-6-methyl-1,3-benzoxazole;2-tert-butyl-4,6-dichloro-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-chloro-6-methyl-1,3-benzoxazole;2-tert-butyl-4,6-dichloro-1,3-benzoxazole is CC(C)(C)c1nc2c(Cl)cc(Cl)cc2o1.CC(C)(C)c1nc2ccccc2o1.Cc1cc2oc(C(C)(C)C)nc2cc1Cl.
What is the InChIKey of 2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-chloro-6-methyl-1,3-benzoxazole;2-tert-butyl-4,6-dichloro-1,3-benzoxazole?
The InChIKey is RGYYEZYCTJISES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO.C11H11Cl2NO.C11H13NO/c1-7-5-10-9(6-8(7)13)14-11(15-10)12(2,3)4;1-11(2,3)10-14-9-7(13)4-6(12)5-8(9)15-10;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h5-6H,1-4H3;4-5H,1-3H3;4-7H,1-3H3.
What are the key properties of 2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-chloro-6-methyl-1,3-benzoxazole;2-tert-butyl-4,6-dichloro-1,3-benzoxazole?
2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-chloro-6-methyl-1,3-benzoxazole;2-tert-butyl-4,6-dichloro-1,3-benzoxazole has a molecular weight of 643.06 g/mol, XLogP of 11.64, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-chloro-6-methyl-1,3-benzoxazole;2-tert-butyl-4,6-dichloro-1,3-benzoxazole is sourced from PubChem (CID 160623266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).