4-[3-[4,5-bis(trideuteriomethyl)-2-pyridinyl]phenyl]-2-methyl-1,3-benzoxazole

C21H18N2O — CID 158869074

IUPAC4-[3-[4,5-bis(trideuteriomethyl)-2-pyridinyl]phenyl]-2-methyl-1,3-benzoxazole
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc(-c3cccc4oc(C)nc34)c2)cc1C([2H])([2H])[2H]
InChIInChI=1S/C21H18N2O/c1-13-10-19(22-12-14(13)2)17-7-4-6-16(11-17)18-8-5-9-20-21(18)23-15(3)24-20/h4-12H,1-3H3/i1D3,2D3
InChIKeyKQGFCHGQSOWYFK-WFGJKAKNSA-N
MW320.42 g/mol
LogP5.48
Rot. Bonds4

About 4-[3-[4,5-bis(trideuteriomethyl)-2-pyridinyl]phenyl]-2-methyl-1,3-benzoxazole

4-[3-[4,5-bis(trideuteriomethyl)-2-pyridinyl]phenyl]-2-methyl-1,3-benzoxazole (PubChem CID 158869074) has the molecular formula C21H18N2O and a molecular weight of 320.42 g/mol. Its IUPAC name is 4-[3-[4,5-bis(trideuteriomethyl)-2-pyridinyl]phenyl]-2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name4-[3-[4,5-bis(trideuteriomethyl)-2-pyridinyl]phenyl]-2-methyl-1,3-benzoxazole
PubChem CID158869074
Molecular FormulaC21H18N2O
Molecular Weight320.42 g/mol
Exact Mass320.18
IUPAC Name4-[3-[4,5-bis(trideuteriomethyl)-2-pyridinyl]phenyl]-2-methyl-1,3-benzoxazole
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc(-c3cccc4oc(C)nc34)c2)cc1C([2H])([2H])[2H]
InChIInChI=1S/C21H18N2O/c1-13-10-19(22-12-14(13)2)17-7-4-6-16(11-17)18-8-5-9-20-21(18)23-15(3)24-20/h4-12H,1-3H3/i1D3,2D3
InChIKeyKQGFCHGQSOWYFK-WFGJKAKNSA-N
XLogP5.48
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.42
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridine
CID 168731031
2-phenyl-5-[2-[3-[2-[6-[3-(3-phenylphenyl)phenyl]-4-(trideuteriomethyl)-3-pyridinyl]phenyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-4-(trideuteriomethyl)pyridine
CID 153458053
5-(trideuteriomethyl)-2-[3-[2-(trideuteriomethyl)phenyl]phenyl]pyridine
CID 166502915
2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 176814936
2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153450257
5-methyl-4-phenyl-2-(3-phenylphenyl)pyridine
CID 140676048
trimethyl-[4-methyl-6-(3-phenylphenyl)-3-pyridinyl]silane
CID 140710280
2-(2,6-dimethyl-3-pyridinyl)-4,5-bis(trideuteriomethyl)pyridine
CID 169300686
8-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-20-(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 176823647
11-[3-[4-methyl-5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene
CID 158805069
2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153450230
2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 168829481

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4,5-bis(trideuteriomethyl)-2-pyridinyl]phenyl]-2-methyl-1,3-benzoxazole?
The IUPAC name of 4-[3-[4,5-bis(trideuteriomethyl)-2-pyridinyl]phenyl]-2-methyl-1,3-benzoxazole (CID 158869074) is 4-[3-[4,5-bis(trideuteriomethyl)-2-pyridinyl]phenyl]-2-methyl-1,3-benzoxazole.
What is the SMILES notation for 4-[3-[4,5-bis(trideuteriomethyl)-2-pyridinyl]phenyl]-2-methyl-1,3-benzoxazole?
The canonical SMILES for 4-[3-[4,5-bis(trideuteriomethyl)-2-pyridinyl]phenyl]-2-methyl-1,3-benzoxazole is [2H]C([2H])([2H])c1cnc(-c2cccc(-c3cccc4oc(C)nc34)c2)cc1C([2H])([2H])[2H].
What is the InChIKey of 4-[3-[4,5-bis(trideuteriomethyl)-2-pyridinyl]phenyl]-2-methyl-1,3-benzoxazole?
The InChIKey is KQGFCHGQSOWYFK-WFGJKAKNSA-N. The full InChI is InChI=1S/C21H18N2O/c1-13-10-19(22-12-14(13)2)17-7-4-6-16(11-17)18-8-5-9-20-21(18)23-15(3)24-20/h4-12H,1-3H3/i1D3,2D3.
What are the key properties of 4-[3-[4,5-bis(trideuteriomethyl)-2-pyridinyl]phenyl]-2-methyl-1,3-benzoxazole?
4-[3-[4,5-bis(trideuteriomethyl)-2-pyridinyl]phenyl]-2-methyl-1,3-benzoxazole has a molecular weight of 320.42 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4,5-bis(trideuteriomethyl)-2-pyridinyl]phenyl]-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 158869074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).