5-tert-butyl-3-(2,6-dichlorophenyl)-7,7-dimethoxy-1,2-benzoxazol-7a-ol

C19H21Cl2NO4 — CID 71663839

IUPAC5-tert-butyl-3-(2,6-dichlorophenyl)-7,7-dimethoxy-1,2-benzoxazol-7a-ol
SMILESCOC1(OC)C=C(C(C)(C)C)C=C2C(c3c(Cl)cccc3Cl)=NOC21O
InChIInChI=1S/C19H21Cl2NO4/c1-17(2,3)11-9-12-16(15-13(20)7-6-8-14(15)21)22-26-19(12,23)18(10-11,24-4)25-5/h6-10,23H,1-5H3
InChIKeySIXOVKXKJUNNBP-UHFFFAOYSA-N
MW398.29 g/mol
LogP4.32
Rot. Bonds3

About 5-tert-butyl-3-(2,6-dichlorophenyl)-7,7-dimethoxy-1,2-benzoxazol-7a-ol

5-tert-butyl-3-(2,6-dichlorophenyl)-7,7-dimethoxy-1,2-benzoxazol-7a-ol (PubChem CID 71663839) has the molecular formula C19H21Cl2NO4 and a molecular weight of 398.29 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,6-dichlorophenyl)-7,7-dimethoxy-1,2-benzoxazol-7a-ol.

Molecular Properties

Compound Name5-tert-butyl-3-(2,6-dichlorophenyl)-7,7-dimethoxy-1,2-benzoxazol-7a-ol
PubChem CID71663839
Molecular FormulaC19H21Cl2NO4
Molecular Weight398.29 g/mol
Exact Mass397.08
IUPAC Name5-tert-butyl-3-(2,6-dichlorophenyl)-7,7-dimethoxy-1,2-benzoxazol-7a-ol
SMILESCOC1(OC)C=C(C(C)(C)C)C=C2C(c3c(Cl)cccc3Cl)=NOC21O
InChIInChI=1S/C19H21Cl2NO4/c1-17(2,3)11-9-12-16(15-13(20)7-6-8-14(15)21)22-26-19(12,23)18(10-11,24-4)25-5/h6-10,23H,1-5H3
InChIKeySIXOVKXKJUNNBP-UHFFFAOYSA-N
XLogP4.32
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.32
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 5-tert-butyl-3-(2,6-dichlorophenyl)-7,7-dimethoxy-1,2-benzoxazol-7a-ol?
The IUPAC name of 5-tert-butyl-3-(2,6-dichlorophenyl)-7,7-dimethoxy-1,2-benzoxazol-7a-ol (CID 71663839) is 5-tert-butyl-3-(2,6-dichlorophenyl)-7,7-dimethoxy-1,2-benzoxazol-7a-ol.
What is the SMILES notation for 5-tert-butyl-3-(2,6-dichlorophenyl)-7,7-dimethoxy-1,2-benzoxazol-7a-ol?
The canonical SMILES for 5-tert-butyl-3-(2,6-dichlorophenyl)-7,7-dimethoxy-1,2-benzoxazol-7a-ol is COC1(OC)C=C(C(C)(C)C)C=C2C(c3c(Cl)cccc3Cl)=NOC21O.
What is the InChIKey of 5-tert-butyl-3-(2,6-dichlorophenyl)-7,7-dimethoxy-1,2-benzoxazol-7a-ol?
The InChIKey is SIXOVKXKJUNNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO4/c1-17(2,3)11-9-12-16(15-13(20)7-6-8-14(15)21)22-26-19(12,23)18(10-11,24-4)25-5/h6-10,23H,1-5H3.
What are the key properties of 5-tert-butyl-3-(2,6-dichlorophenyl)-7,7-dimethoxy-1,2-benzoxazol-7a-ol?
5-tert-butyl-3-(2,6-dichlorophenyl)-7,7-dimethoxy-1,2-benzoxazol-7a-ol has a molecular weight of 398.29 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2,6-dichlorophenyl)-7,7-dimethoxy-1,2-benzoxazol-7a-ol is sourced from PubChem (CID 71663839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).