2-chloro-5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazole

C15H20ClNO — CID 63488342

IUPAC2-chloro-5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazole
SMILESCC(C)(C)CC(C)(C)c1ccc2oc(Cl)nc2c1
InChIInChI=1S/C15H20ClNO/c1-14(2,3)9-15(4,5)10-6-7-12-11(8-10)17-13(16)18-12/h6-8H,9H2,1-5H3
InChIKeyZIRCIEOITWFBCO-UHFFFAOYSA-N
MW265.78 g/mol
LogP5.20
Rot. Bonds2

About 2-chloro-5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazole

2-chloro-5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazole (PubChem CID 63488342) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is 2-chloro-5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-chloro-5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazole
PubChem CID63488342
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name2-chloro-5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazole
SMILESCC(C)(C)CC(C)(C)c1ccc2oc(Cl)nc2c1
InChIInChI=1S/C15H20ClNO/c1-14(2,3)9-15(4,5)10-6-7-12-11(8-10)17-13(16)18-12/h6-8H,9H2,1-5H3
InChIKeyZIRCIEOITWFBCO-UHFFFAOYSA-N
XLogP5.20
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.78
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-chloro-5-(2,4,4-trimethylpentan-2-yl)-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

Related Compounds

2-chloro-5-methyl-1,3-benzoxazole;1,1,1-triiodoethane
CID 123966793
5-tert-butyl-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 23468006
2-chloro-5-ethylsulfonyl-1,3-benzoxazole
CID 58906316
N-(chloromethyl)-2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine
CID 115263693
1-(5-tert-butyl-1,3-benzoxazol-2-yl)-N-methylmethanamine
CID 43554598
2-chloro-5-(2-methoxyethyl)-1,3-benzoxazole
CID 62369370
[2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propyl]carbamothioic S-acid
CID 115170573
2-(5-tert-butyl-1,3-benzoxazol-2-yl)acetonitrile;ethane
CID 145140669
2-(2,4,4-trimethylpentan-2-yl)naphthalene
CID 18987503
5-tert-butyl-2-(3-methylpentan-3-yl)-1,3-benzoxazole
CID 122642760
N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]propan-2-amine
CID 54924309
3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylpropan-1-amine
CID 81072191

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-chloro-5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazole (CID 63488342) is 2-chloro-5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-chloro-5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-chloro-5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazole is CC(C)(C)CC(C)(C)c1ccc2oc(Cl)nc2c1.
What is the InChIKey of 2-chloro-5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazole?
The InChIKey is ZIRCIEOITWFBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO/c1-14(2,3)9-15(4,5)10-6-7-12-11(8-10)17-13(16)18-12/h6-8H,9H2,1-5H3.
What are the key properties of 2-chloro-5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazole?
2-chloro-5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazole has a molecular weight of 265.78 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 63488342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).