6-(difluoromethoxy)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-5-carbaldehyde

C22H22BF2NO5 — CID 146047972

IUPAC6-(difluoromethoxy)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-5-carbaldehyde
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)cccc1-c1nc2cc(C=O)c(OC(F)F)cc2o1
InChIInChI=1S/C22H22BF2NO5/c1-12-14(7-6-8-15(12)23-30-21(2,3)22(4,5)31-23)19-26-16-9-13(11-27)17(29-20(24)25)10-18(16)28-19/h6-11,20H,1-5H3
InChIKeyWDUOYBSALJCQKG-UHFFFAOYSA-N
MW429.23 g/mol
LogP4.52
Rot. Bonds5

About 6-(difluoromethoxy)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-5-carbaldehyde

6-(difluoromethoxy)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-5-carbaldehyde (PubChem CID 146047972) has the molecular formula C22H22BF2NO5 and a molecular weight of 429.23 g/mol. Its IUPAC name is 6-(difluoromethoxy)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name6-(difluoromethoxy)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-5-carbaldehyde
PubChem CID146047972
Molecular FormulaC22H22BF2NO5
Molecular Weight429.23 g/mol
Exact Mass429.16
IUPAC Name6-(difluoromethoxy)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-5-carbaldehyde
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)cccc1-c1nc2cc(C=O)c(OC(F)F)cc2o1
InChIInChI=1S/C22H22BF2NO5/c1-12-14(7-6-8-15(12)23-30-21(2,3)22(4,5)31-23)19-26-16-9-13(11-27)17(29-20(24)25)10-18(16)28-19/h6-11,20H,1-5H3
InChIKeyWDUOYBSALJCQKG-UHFFFAOYSA-N
XLogP4.52
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.23
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-5-carbaldehyde?
The IUPAC name of 6-(difluoromethoxy)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-5-carbaldehyde (CID 146047972) is 6-(difluoromethoxy)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 6-(difluoromethoxy)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-5-carbaldehyde?
The canonical SMILES for 6-(difluoromethoxy)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-5-carbaldehyde is Cc1c(B2OC(C)(C)C(C)(C)O2)cccc1-c1nc2cc(C=O)c(OC(F)F)cc2o1.
What is the InChIKey of 6-(difluoromethoxy)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-5-carbaldehyde?
The InChIKey is WDUOYBSALJCQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BF2NO5/c1-12-14(7-6-8-15(12)23-30-21(2,3)22(4,5)31-23)19-26-16-9-13(11-27)17(29-20(24)25)10-18(16)28-19/h6-11,20H,1-5H3.
What are the key properties of 6-(difluoromethoxy)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-5-carbaldehyde?
6-(difluoromethoxy)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-5-carbaldehyde has a molecular weight of 429.23 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 146047972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).