5-tert-butyl-2-[chloro(phenyl)methyl]-1,3-benzoxazole

C18H18ClNO — CID 43554618

IUPAC5-tert-butyl-2-[chloro(phenyl)methyl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(C(Cl)c3ccccc3)nc2c1
InChIInChI=1S/C18H18ClNO/c1-18(2,3)13-9-10-15-14(11-13)20-17(21-15)16(19)12-7-5-4-6-8-12/h4-11,16H,1-3H3
InChIKeyOYKGWNDRPLZCLV-UHFFFAOYSA-N
MW299.80 g/mol
LogP5.45
Rot. Bonds2

About 5-tert-butyl-2-[chloro(phenyl)methyl]-1,3-benzoxazole

5-tert-butyl-2-[chloro(phenyl)methyl]-1,3-benzoxazole (PubChem CID 43554618) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is 5-tert-butyl-2-[chloro(phenyl)methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-tert-butyl-2-[chloro(phenyl)methyl]-1,3-benzoxazole
PubChem CID43554618
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name5-tert-butyl-2-[chloro(phenyl)methyl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(C(Cl)c3ccccc3)nc2c1
InChIInChI=1S/C18H18ClNO/c1-18(2,3)13-9-10-15-14(11-13)20-17(21-15)16(19)12-7-5-4-6-8-12/h4-11,16H,1-3H3
InChIKeyOYKGWNDRPLZCLV-UHFFFAOYSA-N
XLogP5.45
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.80
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[chloro(phenyl)methyl]-5-fluoro-1,3-benzoxazole
CID 64793051
3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylbutanoic acid
CID 103500341
3-amino-3-(5-tert-butyl-1,3-benzoxazol-2-yl)propan-1-ol
CID 61229902
5-tert-butyl-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 18381170
2-(5-tert-butyl-1,3-benzoxazol-2-yl)-N-ethylpropan-1-amine
CID 62852805
(2R)-2-amino-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-4-methylhexan-1-ol
CID 70177904
5-tert-butyl-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 23468006
5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 46085757
(R)-(5-chloro-1,3-benzoxazol-2-yl)-phenylmethanol
CID 92965984
2-(5-methyl-1,3-benzoxazol-2-yl)-2-phenylethanamine
CID 62882624
5-tert-butyl-2-[(E)-3,3,3-trifluoroprop-1-enyl]-1,3-benzoxazole
CID 102231494
5-tert-butyl-2-(3-methylpentan-3-yl)-1,3-benzoxazole
CID 122642760

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[chloro(phenyl)methyl]-1,3-benzoxazole?
The IUPAC name of 5-tert-butyl-2-[chloro(phenyl)methyl]-1,3-benzoxazole (CID 43554618) is 5-tert-butyl-2-[chloro(phenyl)methyl]-1,3-benzoxazole.
What is the SMILES notation for 5-tert-butyl-2-[chloro(phenyl)methyl]-1,3-benzoxazole?
The canonical SMILES for 5-tert-butyl-2-[chloro(phenyl)methyl]-1,3-benzoxazole is CC(C)(C)c1ccc2oc(C(Cl)c3ccccc3)nc2c1.
What is the InChIKey of 5-tert-butyl-2-[chloro(phenyl)methyl]-1,3-benzoxazole?
The InChIKey is OYKGWNDRPLZCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-18(2,3)13-9-10-15-14(11-13)20-17(21-15)16(19)12-7-5-4-6-8-12/h4-11,16H,1-3H3.
What are the key properties of 5-tert-butyl-2-[chloro(phenyl)methyl]-1,3-benzoxazole?
5-tert-butyl-2-[chloro(phenyl)methyl]-1,3-benzoxazole has a molecular weight of 299.80 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[chloro(phenyl)methyl]-1,3-benzoxazole is sourced from PubChem (CID 43554618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).