3-(3-bromophenyl)-5-tert-butyl-7,7-dimethoxy-1,2-benzoxazol-7a-ol

C19H22BrNO4 — CID 71663838

IUPAC3-(3-bromophenyl)-5-tert-butyl-7,7-dimethoxy-1,2-benzoxazol-7a-ol
SMILESCOC1(OC)C=C(C(C)(C)C)C=C2C(c3cccc(Br)c3)=NOC21O
InChIInChI=1S/C19H22BrNO4/c1-17(2,3)13-10-15-16(12-7-6-8-14(20)9-12)21-25-19(15,22)18(11-13,23-4)24-5/h6-11,22H,1-5H3
InChIKeyUEIVTALNUBZVBZ-UHFFFAOYSA-N
MW408.29 g/mol
LogP3.77
Rot. Bonds3

About 3-(3-bromophenyl)-5-tert-butyl-7,7-dimethoxy-1,2-benzoxazol-7a-ol

3-(3-bromophenyl)-5-tert-butyl-7,7-dimethoxy-1,2-benzoxazol-7a-ol (PubChem CID 71663838) has the molecular formula C19H22BrNO4 and a molecular weight of 408.29 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-tert-butyl-7,7-dimethoxy-1,2-benzoxazol-7a-ol.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-tert-butyl-7,7-dimethoxy-1,2-benzoxazol-7a-ol
PubChem CID71663838
Molecular FormulaC19H22BrNO4
Molecular Weight408.29 g/mol
Exact Mass407.07
IUPAC Name3-(3-bromophenyl)-5-tert-butyl-7,7-dimethoxy-1,2-benzoxazol-7a-ol
SMILESCOC1(OC)C=C(C(C)(C)C)C=C2C(c3cccc(Br)c3)=NOC21O
InChIInChI=1S/C19H22BrNO4/c1-17(2,3)13-10-15-16(12-7-6-8-14(20)9-12)21-25-19(15,22)18(11-13,23-4)24-5/h6-11,22H,1-5H3
InChIKeyUEIVTALNUBZVBZ-UHFFFAOYSA-N
XLogP3.77
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-tert-butyl-7,7-dimethoxy-1,2-benzoxazol-7a-ol?
The IUPAC name of 3-(3-bromophenyl)-5-tert-butyl-7,7-dimethoxy-1,2-benzoxazol-7a-ol (CID 71663838) is 3-(3-bromophenyl)-5-tert-butyl-7,7-dimethoxy-1,2-benzoxazol-7a-ol.
What is the SMILES notation for 3-(3-bromophenyl)-5-tert-butyl-7,7-dimethoxy-1,2-benzoxazol-7a-ol?
The canonical SMILES for 3-(3-bromophenyl)-5-tert-butyl-7,7-dimethoxy-1,2-benzoxazol-7a-ol is COC1(OC)C=C(C(C)(C)C)C=C2C(c3cccc(Br)c3)=NOC21O.
What is the InChIKey of 3-(3-bromophenyl)-5-tert-butyl-7,7-dimethoxy-1,2-benzoxazol-7a-ol?
The InChIKey is UEIVTALNUBZVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4/c1-17(2,3)13-10-15-16(12-7-6-8-14(20)9-12)21-25-19(15,22)18(11-13,23-4)24-5/h6-11,22H,1-5H3.
What are the key properties of 3-(3-bromophenyl)-5-tert-butyl-7,7-dimethoxy-1,2-benzoxazol-7a-ol?
3-(3-bromophenyl)-5-tert-butyl-7,7-dimethoxy-1,2-benzoxazol-7a-ol has a molecular weight of 408.29 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-tert-butyl-7,7-dimethoxy-1,2-benzoxazol-7a-ol is sourced from PubChem (CID 71663838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).