2,7-dimethyl-1,3-benzoxazole;4,6-dimethyl-1,3-benzoxazole;4,7-dimethyl-1,3-benzoxazole;5,6-dimethyl-1,3-benzoxazole;5,7-dimethyl-1,3-benzoxazole;6,7-dimethyl-1,3-benzoxazole

C54H54N6O6 — CID 159304257

IUPAC2,7-dimethyl-1,3-benzoxazole;4,6-dimethyl-1,3-benzoxazole;4,7-dimethyl-1,3-benzoxazole;5,6-dimethyl-1,3-benzoxazole;5,7-dimethyl-1,3-benzoxazole;6,7-dimethyl-1,3-benzoxazole
SMILESCc1cc(C)c2ncoc2c1.Cc1cc(C)c2ocnc2c1.Cc1cc2ncoc2cc1C.Cc1ccc(C)c2ocnc12.Cc1ccc2ncoc2c1C.Cc1nc2cccc(C)c2o1
InChIInChI=1S/6C9H9NO/c1-6-3-8-9(4-7(6)2)11-5-10-8;1-6-3-7(2)9-8(4-6)11-5-10-9;1-6-3-7(2)9-8(4-6)10-5-11-9;1-6-3-4-8-9(7(6)2)11-5-10-8;1-6-3-4-7(2)9-8(6)10-5-11-9;1-6-4-3-5-8-9(6)11-7(2)10-8/h6*3-5H,1-2H3
InChIKeyLBSHCAFXJBWSOH-UHFFFAOYSA-N
MW883.06 g/mol
LogP14.67
Rot. Bonds

About 2,7-dimethyl-1,3-benzoxazole;4,6-dimethyl-1,3-benzoxazole;4,7-dimethyl-1,3-benzoxazole;5,6-dimethyl-1,3-benzoxazole;5,7-dimethyl-1,3-benzoxazole;6,7-dimethyl-1,3-benzoxazole

2,7-dimethyl-1,3-benzoxazole;4,6-dimethyl-1,3-benzoxazole;4,7-dimethyl-1,3-benzoxazole;5,6-dimethyl-1,3-benzoxazole;5,7-dimethyl-1,3-benzoxazole;6,7-dimethyl-1,3-benzoxazole (PubChem CID 159304257) has the molecular formula C54H54N6O6 and a molecular weight of 883.06 g/mol. Its IUPAC name is 2,7-dimethyl-1,3-benzoxazole;4,6-dimethyl-1,3-benzoxazole;4,7-dimethyl-1,3-benzoxazole;5,6-dimethyl-1,3-benzoxazole;5,7-dimethyl-1,3-benzoxazole;6,7-dimethyl-1,3-benzoxazole.

Molecular Properties

Compound Name2,7-dimethyl-1,3-benzoxazole;4,6-dimethyl-1,3-benzoxazole;4,7-dimethyl-1,3-benzoxazole;5,6-dimethyl-1,3-benzoxazole;5,7-dimethyl-1,3-benzoxazole;6,7-dimethyl-1,3-benzoxazole
PubChem CID159304257
Molecular FormulaC54H54N6O6
Molecular Weight883.06 g/mol
Exact Mass882.41
IUPAC Name2,7-dimethyl-1,3-benzoxazole;4,6-dimethyl-1,3-benzoxazole;4,7-dimethyl-1,3-benzoxazole;5,6-dimethyl-1,3-benzoxazole;5,7-dimethyl-1,3-benzoxazole;6,7-dimethyl-1,3-benzoxazole
SMILESCc1cc(C)c2ncoc2c1.Cc1cc(C)c2ocnc2c1.Cc1cc2ncoc2cc1C.Cc1ccc(C)c2ocnc12.Cc1ccc2ncoc2c1C.Cc1nc2cccc(C)c2o1
InChIInChI=1S/6C9H9NO/c1-6-3-8-9(4-7(6)2)11-5-10-8;1-6-3-7(2)9-8(4-6)11-5-10-9;1-6-3-7(2)9-8(4-6)10-5-11-9;1-6-3-4-8-9(7(6)2)11-5-10-8;1-6-3-4-7(2)9-8(6)10-5-11-9;1-6-4-3-5-8-9(6)11-7(2)10-8/h6*3-5H,1-2H3
InChIKeyLBSHCAFXJBWSOH-UHFFFAOYSA-N
XLogP14.67
TPSA156.18 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.06
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2,7-dimethyl-1,3-benzoxazole;4,6-dimethyl-1,3-benzoxazole;4,7-dimethyl-1,3-benzoxazole;5,6-dimethyl-1,3-benzoxazole;5,7-dimethyl-1,3-benzoxazole;6,7-dimethyl-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-[3-[(S)-2-(2-benzooxazol-5-yl-ethylamino)-1-methyl-ethyl]-2-(3,5-dimethyl-phenyl)-1H-indol-5-yl]-2-methyl-propan-1-one
CID 44380488
(E)-1,2-bis(4-(5-(2,4,4-trimethylpentan-2-yl)benzo[d]oxazol-2-yl)phenyl)ethene
CID 107594
2,2'-(Vinylenedi-p-phenylene)bis[5-tert-butylbenzoxazole]
CID 6436902
2-Benzyl-5-(1-methylindol-5-yl)-1,3-benzoxazole
CID 90668306
5-Benzoxazoleethanol, beta-methyl-2-phenyl-, hydrate (4:1)
CID 46400
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]benzo[e][1,3]benzoxazole
CID 172463882
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium iodide
CID 172470198
methyl (1S,2S,5S,8R,10S,11S)-19-[4-(diethylcarbamoyl)phenyl]-1,2,5,8,11,22-hexamethyl-20-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,15,17(21),18,22,24-hexaene-8-carboxylate
CID 177641330
methyl (1S,2S,5S,8R,10S,11S)-19-[4-(dimethylcarbamoyl)phenyl]-1,2,5,8,11,22-hexamethyl-20-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,15,17(21),18,22,24-hexaene-8-carboxylate
CID 177645445
2,2a(2)-(1,2-Ethenediyldi-4,1-phenylene)bis[5-(1,1-dimethylethyl)benzoxazole]
CID 102254
2,2'-(Vinylenedi-p-phenylene)bis[5-tert-octylbenzoxazole]
CID 6437340
2,2'-(Naphthalene-1,4-diyl)bis(5-tert-butyl-1,3-benzoxazole)
CID 18381170

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-1,3-benzoxazole;4,6-dimethyl-1,3-benzoxazole;4,7-dimethyl-1,3-benzoxazole;5,6-dimethyl-1,3-benzoxazole;5,7-dimethyl-1,3-benzoxazole;6,7-dimethyl-1,3-benzoxazole?
The IUPAC name of 2,7-dimethyl-1,3-benzoxazole;4,6-dimethyl-1,3-benzoxazole;4,7-dimethyl-1,3-benzoxazole;5,6-dimethyl-1,3-benzoxazole;5,7-dimethyl-1,3-benzoxazole;6,7-dimethyl-1,3-benzoxazole (CID 159304257) is 2,7-dimethyl-1,3-benzoxazole;4,6-dimethyl-1,3-benzoxazole;4,7-dimethyl-1,3-benzoxazole;5,6-dimethyl-1,3-benzoxazole;5,7-dimethyl-1,3-benzoxazole;6,7-dimethyl-1,3-benzoxazole.
What is the SMILES notation for 2,7-dimethyl-1,3-benzoxazole;4,6-dimethyl-1,3-benzoxazole;4,7-dimethyl-1,3-benzoxazole;5,6-dimethyl-1,3-benzoxazole;5,7-dimethyl-1,3-benzoxazole;6,7-dimethyl-1,3-benzoxazole?
The canonical SMILES for 2,7-dimethyl-1,3-benzoxazole;4,6-dimethyl-1,3-benzoxazole;4,7-dimethyl-1,3-benzoxazole;5,6-dimethyl-1,3-benzoxazole;5,7-dimethyl-1,3-benzoxazole;6,7-dimethyl-1,3-benzoxazole is Cc1cc(C)c2ncoc2c1.Cc1cc(C)c2ocnc2c1.Cc1cc2ncoc2cc1C.Cc1ccc(C)c2ocnc12.Cc1ccc2ncoc2c1C.Cc1nc2cccc(C)c2o1.
What is the InChIKey of 2,7-dimethyl-1,3-benzoxazole;4,6-dimethyl-1,3-benzoxazole;4,7-dimethyl-1,3-benzoxazole;5,6-dimethyl-1,3-benzoxazole;5,7-dimethyl-1,3-benzoxazole;6,7-dimethyl-1,3-benzoxazole?
The InChIKey is LBSHCAFXJBWSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/6C9H9NO/c1-6-3-8-9(4-7(6)2)11-5-10-8;1-6-3-7(2)9-8(4-6)11-5-10-9;1-6-3-7(2)9-8(4-6)10-5-11-9;1-6-3-4-8-9(7(6)2)11-5-10-8;1-6-3-4-7(2)9-8(6)10-5-11-9;1-6-4-3-5-8-9(6)11-7(2)10-8/h6*3-5H,1-2H3.
What are the key properties of 2,7-dimethyl-1,3-benzoxazole;4,6-dimethyl-1,3-benzoxazole;4,7-dimethyl-1,3-benzoxazole;5,6-dimethyl-1,3-benzoxazole;5,7-dimethyl-1,3-benzoxazole;6,7-dimethyl-1,3-benzoxazole?
2,7-dimethyl-1,3-benzoxazole;4,6-dimethyl-1,3-benzoxazole;4,7-dimethyl-1,3-benzoxazole;5,6-dimethyl-1,3-benzoxazole;5,7-dimethyl-1,3-benzoxazole;6,7-dimethyl-1,3-benzoxazole has a molecular weight of 883.06 g/mol, XLogP of 14.67, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-1,3-benzoxazole;4,6-dimethyl-1,3-benzoxazole;4,7-dimethyl-1,3-benzoxazole;5,6-dimethyl-1,3-benzoxazole;5,7-dimethyl-1,3-benzoxazole;6,7-dimethyl-1,3-benzoxazole is sourced from PubChem (CID 159304257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).