2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole

C19H20BNO3 — CID 68572114

IUPAC2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
SMILESCC1(C)OB(c2ccc3oc(-c4ccccc4)nc3c2)OC1(C)C
InChIInChI=1S/C19H20BNO3/c1-18(2)19(3,4)24-20(23-18)14-10-11-16-15(12-14)21-17(22-16)13-8-6-5-7-9-13/h5-12H,1-4H3
InChIKeyPKXCTMJLEAAMAB-UHFFFAOYSA-N
MW321.19 g/mol
LogP3.79
Rot. Bonds2

About 2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole

2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole (PubChem CID 68572114) has the molecular formula C19H20BNO3 and a molecular weight of 321.19 g/mol. Its IUPAC name is 2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
PubChem CID68572114
Molecular FormulaC19H20BNO3
Molecular Weight321.19 g/mol
Exact Mass321.15
IUPAC Name2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
SMILESCC1(C)OB(c2ccc3oc(-c4ccccc4)nc3c2)OC1(C)C
InChIInChI=1S/C19H20BNO3/c1-18(2)19(3,4)24-20(23-18)14-10-11-16-15(12-14)21-17(22-16)13-8-6-5-7-9-13/h5-12H,1-4H3
InChIKeyPKXCTMJLEAAMAB-UHFFFAOYSA-N
XLogP3.79
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(4-bromophenyl)quinoxaline;5-[4-[3-(4-bromophenyl)quinoxalin-2-yl]phenyl]-2-phenyl-1,3-benzoxazole;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole;2-phenyl-5-[4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoxalin-2-yl]phenyl]-1,3-benzoxazole
CID 161180077
2-(3-carbazol-9-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 147786465
2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 140812753
5-phenyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086249
2,9-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,3]oxazolo[4,5-b]carbazole
CID 144788220
2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171411458
3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
CID 66800865
2,4-diphenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 166009424
4-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaene
CID 174101803
5,5,8,8-tetramethyl-2-phenyl-6,7-dihydrobenzo[f][1,3]benzoxazole
CID 126655849
2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-pyridin-3-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-pyridin-3-yl-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole
CID 159953127
2-[4-[4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-chloro-4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole
CID 158677985

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole (CID 68572114) is 2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole is CC1(C)OB(c2ccc3oc(-c4ccccc4)nc3c2)OC1(C)C.
What is the InChIKey of 2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
The InChIKey is PKXCTMJLEAAMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BNO3/c1-18(2)19(3,4)24-20(23-18)14-10-11-16-15(12-14)21-17(22-16)13-8-6-5-7-9-13/h5-12H,1-4H3.
What are the key properties of 2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole has a molecular weight of 321.19 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 68572114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).